 Entering Gaussian System, Link 0=g09
 Input=val_RR_Cis_Neu_CuCl.com
 Output=val_RR_Cis_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-2289.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      2290.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                21-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Jul 21 17:09:22 2021, MaxMem=  4294967296 cpu:        16.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -------------------
 Val_RR_Cis_Neu_CuCl
 -------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.40022  -1.11754  -0.09022 
 C                    -3.80995  -0.88954  -0.67978 
 C                    -4.88407  -1.72576   0.006 
 H                    -4.60923  -2.77602   0.03295 
 H                    -5.81284  -1.63763  -0.54832 
 H                    -5.06807  -1.39493   1.02105 
 C                    -4.19087   0.58688  -0.72868 
 H                    -3.43793   1.19924  -1.21664 
 H                    -4.35163   0.98535   0.26975 
 H                    -5.11641   0.70666  -1.28131 
 C                    -2.15204  -0.43021   1.23065 
 O                    -1.21035   0.29656   1.42054 
 N                    -1.32843  -0.7002   -1.01539 
 H                    -0.94282  -1.5132   -1.46832 
 H                    -1.7059   -0.12677  -1.75577 
 Cu                    0.09454   0.47713  -0.099 
 H                     2.30105  -1.91988   0.15956 
 H                     4.10239  -1.36565   1.74993 
 H                     5.26493  -1.26049   0.4363 
 C                     4.34209  -1.73409   0.75975 
 C                     3.2189   -1.49589  -0.24389 
 H                     4.43551  -1.75723  -2.01394 
 C                     3.54552  -2.18947  -1.56457 
 H                     2.74166  -2.13593  -2.29136 
 O                     3.76336   1.15153   1.42101 
 C                     2.95155   0.00882  -0.48928 
 H                     4.52453  -2.79988   0.84122 
 N                     1.736     0.20855  -1.29637 
 C                     2.70554   0.75427   0.7993 
 O                     1.59993   0.96399   1.21232 
 H                     3.5292    1.6032    2.2374 
 H                     3.73889  -3.24078  -1.38274 
 Cl                   -0.51617   2.6674   -0.94493 
 H                    -3.72482  -1.25507  -1.70075 
 H                    -2.28227  -2.17794   0.11139 
 O                    -3.00881  -0.69366   2.16069 
 H                    -2.77707  -0.23688   2.97472 
 H                     3.81883   0.44498  -0.97352 
 H                     1.79753   1.07919  -1.80505 
 H                     1.64304  -0.51345  -1.99176 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Wed Jul 21 17:09:22 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.545          calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5095         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4761         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0858         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5242         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5256         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0878         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.086          calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0852         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0833         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0863         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.087          calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0846         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2046         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.2917         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                2.0111         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0074         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0097         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.0617         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.0494         calculate D2E/DX2 analytically  !
 ! R21   R(16,30)                2.0549         calculate D2E/DX2 analytically  !
 ! R22   R(16,33)                2.4261         calculate D2E/DX2 analytically  !
 ! R23   R(17,21)                1.0886         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.0834         calculate D2E/DX2 analytically  !
 ! R25   R(19,20)                1.0865         calculate D2E/DX2 analytically  !
 ! R26   R(20,21)                1.525          calculate D2E/DX2 analytically  !
 ! R27   R(20,27)                1.0844         calculate D2E/DX2 analytically  !
 ! R28   R(21,23)                1.5271         calculate D2E/DX2 analytically  !
 ! R29   R(21,26)                1.5478         calculate D2E/DX2 analytically  !
 ! R30   R(22,23)                1.0867         calculate D2E/DX2 analytically  !
 ! R31   R(23,24)                1.085          calculate D2E/DX2 analytically  !
 ! R32   R(23,32)                1.0843         calculate D2E/DX2 analytically  !
 ! R33   R(25,29)                1.2897         calculate D2E/DX2 analytically  !
 ! R34   R(25,31)                0.9619         calculate D2E/DX2 analytically  !
 ! R35   R(26,28)                1.4727         calculate D2E/DX2 analytically  !
 ! R36   R(26,29)                1.5089         calculate D2E/DX2 analytically  !
 ! R37   R(26,38)                1.0849         calculate D2E/DX2 analytically  !
 ! R38   R(28,39)                1.0102         calculate D2E/DX2 analytically  !
 ! R39   R(28,40)                1.0067         calculate D2E/DX2 analytically  !
 ! R40   R(29,30)                1.1987         calculate D2E/DX2 analytically  !
 ! R41   R(36,37)                0.9618         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             114.6282         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.4358         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.3064         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.4766         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            105.3276         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            108.2769         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.977          calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.513          calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.7193         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.6793         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             107.0427         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             108.3409         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.3089         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.1925         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.9446         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.9281         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.365          calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              107.9654         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.7613         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.2401         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.6505         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              107.9672         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.4783         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.5377         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            122.764          calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            115.3477         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           121.8762         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,16)           116.2509         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            109.3636         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            110.4086         calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            112.5824         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           105.7687         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           113.3604         calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           105.0486         calculate D2E/DX2 analytically  !
 ! A35   A(12,16,13)            80.604          calculate D2E/DX2 analytically  !
 ! A36   A(12,16,28)           161.69           calculate D2E/DX2 analytically  !
 ! A37   A(12,16,30)            90.8274         calculate D2E/DX2 analytically  !
 ! A38   A(12,16,33)           100.4389         calculate D2E/DX2 analytically  !
 ! A39   A(13,16,28)           102.6075         calculate D2E/DX2 analytically  !
 ! A40   A(13,16,30)           157.598          calculate D2E/DX2 analytically  !
 ! A41   A(13,16,33)           100.7673         calculate D2E/DX2 analytically  !
 ! A42   A(28,16,30)            79.463          calculate D2E/DX2 analytically  !
 ! A43   A(28,16,33)            96.6738         calculate D2E/DX2 analytically  !
 ! A44   A(30,16,33)           101.129          calculate D2E/DX2 analytically  !
 ! A45   A(18,20,19)           108.1667         calculate D2E/DX2 analytically  !
 ! A46   A(18,20,21)           112.6711         calculate D2E/DX2 analytically  !
 ! A47   A(18,20,27)           107.6275         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,21)           111.196          calculate D2E/DX2 analytically  !
 ! A49   A(19,20,27)           107.9313         calculate D2E/DX2 analytically  !
 ! A50   A(21,20,27)           109.0797         calculate D2E/DX2 analytically  !
 ! A51   A(17,21,20)           108.4367         calculate D2E/DX2 analytically  !
 ! A52   A(17,21,23)           108.9034         calculate D2E/DX2 analytically  !
 ! A53   A(17,21,26)           106.9633         calculate D2E/DX2 analytically  !
 ! A54   A(20,21,23)           109.9199         calculate D2E/DX2 analytically  !
 ! A55   A(20,21,26)           112.5443         calculate D2E/DX2 analytically  !
 ! A56   A(23,21,26)           109.96           calculate D2E/DX2 analytically  !
 ! A57   A(21,23,22)           110.6192         calculate D2E/DX2 analytically  !
 ! A58   A(21,23,24)           113.4801         calculate D2E/DX2 analytically  !
 ! A59   A(21,23,32)           109.4805         calculate D2E/DX2 analytically  !
 ! A60   A(22,23,24)           108.0683         calculate D2E/DX2 analytically  !
 ! A61   A(22,23,32)           107.9962         calculate D2E/DX2 analytically  !
 ! A62   A(24,23,32)           106.9953         calculate D2E/DX2 analytically  !
 ! A63   A(29,25,31)           110.7376         calculate D2E/DX2 analytically  !
 ! A64   A(21,26,28)           111.1795         calculate D2E/DX2 analytically  !
 ! A65   A(21,26,29)           111.9037         calculate D2E/DX2 analytically  !
 ! A66   A(21,26,38)           108.8759         calculate D2E/DX2 analytically  !
 ! A67   A(28,26,29)           105.4528         calculate D2E/DX2 analytically  !
 ! A68   A(28,26,38)           111.1439         calculate D2E/DX2 analytically  !
 ! A69   A(29,26,38)           108.235          calculate D2E/DX2 analytically  !
 ! A70   A(16,28,26)           111.0186         calculate D2E/DX2 analytically  !
 ! A71   A(16,28,39)           103.2984         calculate D2E/DX2 analytically  !
 ! A72   A(16,28,40)           115.0619         calculate D2E/DX2 analytically  !
 ! A73   A(26,28,39)           110.0329         calculate D2E/DX2 analytically  !
 ! A74   A(26,28,40)           110.9468         calculate D2E/DX2 analytically  !
 ! A75   A(39,28,40)           106.0151         calculate D2E/DX2 analytically  !
 ! A76   A(25,29,26)           115.4759         calculate D2E/DX2 analytically  !
 ! A77   A(25,29,30)           122.4466         calculate D2E/DX2 analytically  !
 ! A78   A(26,29,30)           122.0773         calculate D2E/DX2 analytically  !
 ! A79   A(16,30,29)           114.4784         calculate D2E/DX2 analytically  !
 ! A80   A(11,36,37)           110.6541         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -76.8286         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            50.7671         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          167.6275         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           160.0297         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -72.3746         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           44.4859         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)            40.4269         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           168.0226         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          -75.1169         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -126.8952         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)           54.3514         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          -1.1279         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)        -179.8812         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)         114.1628         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)         -64.5906         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)         -101.2595         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           14.7232         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          131.7736         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         131.6787         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)        -112.3385         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)           4.7119         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)          18.3604         calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         134.3431         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)        -108.6065         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -52.2605         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -171.3145         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.1902         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.7078         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.6538         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -58.8415         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            61.2809         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -57.7731         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -177.2684         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             51.8683         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -69.5969         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           171.5821         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -179.8524         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             58.6825         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -60.1386         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -62.2031         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           176.3318         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           57.5107         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,16)          -3.2595         calculate D2E/DX2 analytically  !
 ! D44   D(36,11,12,16)        175.4138         calculate D2E/DX2 analytically  !
 ! D45   D(1,11,36,37)         178.8236         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,36,37)          0.058          calculate D2E/DX2 analytically  !
 ! D47   D(11,12,16,13)          4.6346         calculate D2E/DX2 analytically  !
 ! D48   D(11,12,16,28)        -97.1459         calculate D2E/DX2 analytically  !
 ! D49   D(11,12,16,30)       -154.5634         calculate D2E/DX2 analytically  !
 ! D50   D(11,12,16,33)        103.9611         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,16,12)          -5.0448         calculate D2E/DX2 analytically  !
 ! D52   D(1,13,16,28)         156.586          calculate D2E/DX2 analytically  !
 ! D53   D(1,13,16,30)          63.6688         calculate D2E/DX2 analytically  !
 ! D54   D(1,13,16,33)        -103.989          calculate D2E/DX2 analytically  !
 ! D55   D(14,13,16,12)       -129.8503         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,16,28)         31.7805         calculate D2E/DX2 analytically  !
 ! D57   D(14,13,16,30)        -61.1368         calculate D2E/DX2 analytically  !
 ! D58   D(14,13,16,33)        131.2054         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,16,12)        115.1472         calculate D2E/DX2 analytically  !
 ! D60   D(15,13,16,28)        -83.222          calculate D2E/DX2 analytically  !
 ! D61   D(15,13,16,30)       -176.1392         calculate D2E/DX2 analytically  !
 ! D62   D(15,13,16,33)         16.203          calculate D2E/DX2 analytically  !
 ! D63   D(12,16,28,26)        -37.9585         calculate D2E/DX2 analytically  !
 ! D64   D(12,16,28,39)       -155.857          calculate D2E/DX2 analytically  !
 ! D65   D(12,16,28,40)         89.0882         calculate D2E/DX2 analytically  !
 ! D66   D(13,16,28,26)       -136.2028         calculate D2E/DX2 analytically  !
 ! D67   D(13,16,28,39)        105.8987         calculate D2E/DX2 analytically  !
 ! D68   D(13,16,28,40)         -9.1561         calculate D2E/DX2 analytically  !
 ! D69   D(30,16,28,26)         21.0207         calculate D2E/DX2 analytically  !
 ! D70   D(30,16,28,39)        -96.8778         calculate D2E/DX2 analytically  !
 ! D71   D(30,16,28,40)        148.0674         calculate D2E/DX2 analytically  !
 ! D72   D(33,16,28,26)        121.1519         calculate D2E/DX2 analytically  !
 ! D73   D(33,16,28,39)          3.2534         calculate D2E/DX2 analytically  !
 ! D74   D(33,16,28,40)       -111.8013         calculate D2E/DX2 analytically  !
 ! D75   D(12,16,30,29)        156.9071         calculate D2E/DX2 analytically  !
 ! D76   D(13,16,30,29)         90.0727         calculate D2E/DX2 analytically  !
 ! D77   D(28,16,30,29)         -7.473          calculate D2E/DX2 analytically  !
 ! D78   D(33,16,30,29)       -102.2848         calculate D2E/DX2 analytically  !
 ! D79   D(18,20,21,17)        -53.9826         calculate D2E/DX2 analytically  !
 ! D80   D(18,20,21,23)       -172.9323         calculate D2E/DX2 analytically  !
 ! D81   D(18,20,21,26)         64.1412         calculate D2E/DX2 analytically  !
 ! D82   D(19,20,21,17)       -175.6102         calculate D2E/DX2 analytically  !
 ! D83   D(19,20,21,23)         65.4401         calculate D2E/DX2 analytically  !
 ! D84   D(19,20,21,26)        -57.4864         calculate D2E/DX2 analytically  !
 ! D85   D(27,20,21,17)         65.4728         calculate D2E/DX2 analytically  !
 ! D86   D(27,20,21,23)        -53.4769         calculate D2E/DX2 analytically  !
 ! D87   D(27,20,21,26)       -176.4035         calculate D2E/DX2 analytically  !
 ! D88   D(17,21,23,22)        177.5668         calculate D2E/DX2 analytically  !
 ! D89   D(17,21,23,24)         55.9161         calculate D2E/DX2 analytically  !
 ! D90   D(17,21,23,32)        -63.536          calculate D2E/DX2 analytically  !
 ! D91   D(20,21,23,22)        -63.7702         calculate D2E/DX2 analytically  !
 ! D92   D(20,21,23,24)        174.579          calculate D2E/DX2 analytically  !
 ! D93   D(20,21,23,32)         55.127          calculate D2E/DX2 analytically  !
 ! D94   D(26,21,23,22)         60.6647         calculate D2E/DX2 analytically  !
 ! D95   D(26,21,23,24)        -60.986          calculate D2E/DX2 analytically  !
 ! D96   D(26,21,23,32)        179.5619         calculate D2E/DX2 analytically  !
 ! D97   D(17,21,26,28)        -52.2996         calculate D2E/DX2 analytically  !
 ! D98   D(17,21,26,29)         65.3307         calculate D2E/DX2 analytically  !
 ! D99   D(17,21,26,38)       -175.072          calculate D2E/DX2 analytically  !
 ! D100  D(20,21,26,28)       -171.2874         calculate D2E/DX2 analytically  !
 ! D101  D(20,21,26,29)        -53.6571         calculate D2E/DX2 analytically  !
 ! D102  D(20,21,26,38)         65.9402         calculate D2E/DX2 analytically  !
 ! D103  D(23,21,26,28)         65.8085         calculate D2E/DX2 analytically  !
 ! D104  D(23,21,26,29)       -176.5612         calculate D2E/DX2 analytically  !
 ! D105  D(23,21,26,38)        -56.964          calculate D2E/DX2 analytically  !
 ! D106  D(31,25,29,26)       -179.0046         calculate D2E/DX2 analytically  !
 ! D107  D(31,25,29,30)          1.1709         calculate D2E/DX2 analytically  !
 ! D108  D(21,26,28,16)         92.8666         calculate D2E/DX2 analytically  !
 ! D109  D(21,26,28,39)       -153.4058         calculate D2E/DX2 analytically  !
 ! D110  D(21,26,28,40)        -36.4043         calculate D2E/DX2 analytically  !
 ! D111  D(29,26,28,16)        -28.6123         calculate D2E/DX2 analytically  !
 ! D112  D(29,26,28,39)         85.1153         calculate D2E/DX2 analytically  !
 ! D113  D(29,26,28,40)       -157.8832         calculate D2E/DX2 analytically  !
 ! D114  D(38,26,28,16)       -145.677          calculate D2E/DX2 analytically  !
 ! D115  D(38,26,28,39)        -31.9494         calculate D2E/DX2 analytically  !
 ! D116  D(38,26,28,40)         85.0521         calculate D2E/DX2 analytically  !
 ! D117  D(21,26,29,25)         84.5799         calculate D2E/DX2 analytically  !
 ! D118  D(21,26,29,30)        -95.5949         calculate D2E/DX2 analytically  !
 ! D119  D(28,26,29,25)       -154.4125         calculate D2E/DX2 analytically  !
 ! D120  D(28,26,29,30)         25.4128         calculate D2E/DX2 analytically  !
 ! D121  D(38,26,29,25)        -35.3933         calculate D2E/DX2 analytically  !
 ! D122  D(38,26,29,30)        144.4319         calculate D2E/DX2 analytically  !
 ! D123  D(25,29,30,16)        171.2732         calculate D2E/DX2 analytically  !
 ! D124  D(26,29,30,16)         -8.5398         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    240 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 17:09:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.400219   -1.117543   -0.090221
      2          6           0       -3.809952   -0.889541   -0.679778
      3          6           0       -4.884070   -1.725759    0.006002
      4          1           0       -4.609227   -2.776015    0.032953
      5          1           0       -5.812841   -1.637631   -0.548320
      6          1           0       -5.068069   -1.394932    1.021053
      7          6           0       -4.190870    0.586880   -0.728675
      8          1           0       -3.437928    1.199240   -1.216639
      9          1           0       -4.351627    0.985353    0.269748
     10          1           0       -5.116408    0.706658   -1.281309
     11          6           0       -2.152036   -0.430212    1.230649
     12          8           0       -1.210347    0.296561    1.420543
     13          7           0       -1.328426   -0.700204   -1.015386
     14          1           0       -0.942824   -1.513203   -1.468315
     15          1           0       -1.705900   -0.126771   -1.755773
     16         29           0        0.094538    0.477128   -0.098999
     17          1           0        2.301053   -1.919878    0.159561
     18          1           0        4.102386   -1.365649    1.749933
     19          1           0        5.264931   -1.260494    0.436299
     20          6           0        4.342092   -1.734086    0.759752
     21          6           0        3.218901   -1.495888   -0.243890
     22          1           0        4.435512   -1.757225   -2.013943
     23          6           0        3.545521   -2.189468   -1.564569
     24          1           0        2.741659   -2.135929   -2.291357
     25          8           0        3.763361    1.151527    1.421011
     26          6           0        2.951549    0.008817   -0.489284
     27          1           0        4.524534   -2.799881    0.841215
     28          7           0        1.735998    0.208546   -1.296367
     29          6           0        2.705537    0.754270    0.799298
     30          8           0        1.599933    0.963988    1.212317
     31          1           0        3.529201    1.603199    2.237396
     32          1           0        3.738892   -3.240781   -1.382737
     33         17           0       -0.516174    2.667402   -0.944927
     34          1           0       -3.724824   -1.255070   -1.700750
     35          1           0       -2.282266   -2.177938    0.111386
     36          8           0       -3.008814   -0.693659    2.160692
     37          1           0       -2.777071   -0.236875    2.974722
     38          1           0        3.818832    0.444975   -0.973522
     39          1           0        1.797529    1.079186   -1.805047
     40          1           0        1.643042   -0.513448   -1.991759
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544963   0.000000
     3  C    2.559043   1.524232   0.000000
     4  H    2.765035   2.169242   1.085957   0.000000
     5  H    3.482289   2.142075   1.085198   1.755700   0.000000
     6  H    2.903325   2.175110   1.083342   1.759053   1.754001
     7  C    2.553255   1.525552   2.523604   3.473350   2.758943
     8  H    2.777254   2.188522   3.484508   4.328519   3.759614
     9  H    2.891322   2.170308   2.775461   3.777608   3.111981
    10  H    3.481965   2.148608   2.761848   3.756798   2.553034
    11  C    1.509542   2.570875   3.262240   3.602090   4.245478
    12  O    2.387026   3.546284   4.425714   4.787329   5.366607
    13  N    1.476090   2.511265   3.838958   4.021400   4.605095
    14  H    2.044429   3.038284   4.213337   4.158246   4.957715
    15  H    2.058585   2.483268   3.970060   4.318257   4.539560
    16  Cu   2.960889   4.177335   5.445207   5.720643   6.290566
    17  H    4.775782   6.253836   7.189385   6.964264   8.149603
    18  H    6.762514   8.290673   9.161188   8.990515  10.181732
    19  H    7.684542   9.150778  10.168768   9.997924  11.127836
    20  C    6.823587   8.321137   9.256904   9.041016  10.239288
    21  C    5.633939   7.068411   8.110082   7.936936   9.037983
    22  H    7.130015   8.397651   9.536025   9.329256  10.353313
    23  C    6.218887   7.521679   8.587184   8.330428   9.429540
    24  H    5.685158   6.861070   7.974825   7.736126   8.744481
    25  O    6.739601   8.119996   9.222748   9.351605  10.166677
    26  C    5.483553   6.823579   8.040584   8.074240   8.917893
    27  H    7.186796   8.684842   9.506479   9.169485  10.494901
    28  N    4.507948   5.687138   7.018761   7.136987   7.807235
    29  C    5.510324   6.880507   8.023839   8.158184   8.949862
    30  O    4.693676   6.023491   7.122656   7.343854   8.050931
    31  H    6.926634   8.281716   9.319024   9.501110  10.273117
    32  H    6.623249   7.937728   8.864500   8.480052   9.721211
    33  Cl   4.313462   4.855010   6.267587   6.880416   6.837053
    34  H    2.089808   1.087769   2.116223   2.470054   2.415422
    35  H    1.085816   2.149356   2.642907   2.403871   3.632094
    36  O    2.369953   2.957780   3.037187   3.380059   4.011533
    37  H    3.211148   3.853334   3.933131   4.296281   4.856937
    38  H    6.472888   7.750198   9.022863   9.078543   9.863426
    39  H    5.038585   6.048633   7.469363   7.699827   8.177909
    40  H    4.508740   5.621199   6.932816   6.950506   7.677076
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785427   0.000000
     8  H    3.793989   1.086285   0.000000
     9  H    2.596826   1.086955   1.757822   0.000000
    10  H    3.117673   1.084607   1.750461   1.751667   0.000000
    11  C    3.078614   3.005041   3.209026   2.786639   4.048445
    12  O    4.231165   3.686047   3.568147   3.415612   4.767127
    13  N    4.314471   3.151567   2.845767   3.692210   4.049541
    14  H    4.819604   3.937921   3.694081   4.569856   4.730915
    15  H    4.541275   2.781960   2.246974   3.512752   3.542779
    16  Cu   5.604608   4.332812   3.774769   4.490284   5.348317
    17  H    7.437856   7.015544   6.675232   7.260211   7.999595
    18  H    9.199422   8.873216   8.499149   8.898792   9.923157
    19  H   10.350406   9.704748   9.193598   9.876728  10.704768
    20  C    9.419896   8.967371   8.546299   9.122292   9.979298
    21  C    8.383564   7.712175   7.247298   7.983312   8.683595
    22  H    9.983011   9.031124   8.447925   9.484239   9.891746
    23  C    9.028325   8.261875   7.770004   8.706845   9.137658
    24  H    8.515456   7.610231   7.103919   8.161885   8.417227
    25  O    9.199923   8.258920   7.669292   8.197930   9.292510
    26  C    8.280453   7.169771   6.539998   7.407168   8.136720
    27  H    9.696611   9.481190   9.144864   9.666478  10.476101
    28  N    7.364571   5.966002   5.268524   6.333666   6.870503
    29  C    8.068283   7.065632   6.481062   7.080776   8.094073
    30  O    7.075545   6.119073   5.597787   6.025775   7.168935
    31  H    9.185931   8.332465   7.786811   8.146215   9.377186
    32  H    9.313857   8.829491   8.440860   9.276174   9.695819
    33  Cl   6.409944   4.228324   3.281154   4.360668   5.011968
    34  H    3.038434   2.134223   2.517997   3.048810   2.441478
    35  H    3.033363   3.463046   3.808482   3.783351   4.277015
    36  O    2.455828   3.374237   3.895327   2.863197   4.272027
    37  H    3.225925   4.048771   4.479583   3.360052   4.947378
    38  H    9.291964   8.014700   7.299903   8.282157   8.944368
    39  H    7.825889   6.104250   5.269786   6.490431   6.943746
    40  H    7.408985   6.069648   5.417598   6.580036   6.905329
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.204590   0.000000
    13  N    2.407468   2.634622   0.000000
    14  H    3.149519   3.419403   1.007373   0.000000
    15  H    3.034770   3.242494   1.009695   1.608450   0.000000
    16  Cu   2.763752   2.011054   2.061723   2.629175   2.520153
    17  H    4.816257   4.339655   4.005150   3.652137   4.789510
    18  H    6.345273   5.576430   6.130540   5.986070   6.896447
    19  H    7.505449   6.732190   6.774487   6.498280   7.394795
    20  C    6.640447   5.948929   6.031153   5.739635   6.744593
    21  C    5.670705   5.059787   4.680438   4.338141   5.330472
    22  H    7.462180   6.920221   5.944526   5.411447   6.359400
    23  C    6.585619   6.140807   5.125902   4.540026   5.645237
    24  H    6.265959   5.942521   4.500556   3.826304   4.909618
    25  O    6.126178   5.046656   5.940642   6.131653   6.452815
    26  C    5.403471   4.588204   4.370089   4.294320   4.828479
    27  H    7.095321   6.543121   6.489434   6.073012   7.260039
    28  N    4.680879   4.008777   3.208656   3.189055   3.488575
    29  C    5.018474   3.991189   4.656332   4.857370   5.173529
    30  O    4.002674   2.895944   4.038252   4.448357   4.574696
    31  H    6.117577   4.983760   6.283534   6.591150   6.807678
    32  H    7.030798   6.698219   5.680422   4.991023   6.283468
    33  Cl   4.123638   3.420265   3.464894   4.234787   3.143298
    34  H    3.427412   4.297979   2.553492   2.803602   2.313469
    35  H    2.079484   2.997674   2.088809   2.175186   2.832978
    36  O    1.291686   2.182393   3.593218   4.255544   4.166251
    37  H    1.862750   2.270386   4.270153   4.973334   4.851506
    38  H    6.424608   5.571913   5.273277   5.172296   5.609053
    39  H    5.205074   4.479314   3.682579   3.787269   3.705506
    40  H    4.979303   4.521255   3.133338   2.821384   3.379441
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.268210   0.000000
    18  H    4.783014   2.466020   0.000000
    19  H    5.480770   3.048925   1.757328   0.000000
    20  C    4.865042   2.135553   1.083357   1.086528   0.000000
    21  C    3.698031   1.088570   2.184683   2.168941   1.524990
    22  H    5.244368   3.050654   3.798824   2.634077   2.775364
    23  C    4.600860   2.143363   3.460448   2.796933   2.498873
    24  H    4.317609   2.499562   4.333236   3.817512   3.468736
    25  O    4.028090   3.628103   2.561114   3.007028   3.016447
    26  C    2.921327   2.136354   2.868392   2.796353   2.555663
    27  H    5.589960   2.486549   1.749571   1.755522   1.084362
    28  N    2.049443   2.639925   4.166272   4.196853   3.846189
    29  C    2.775079   2.779197   2.710895   3.277429   2.978555
    30  O    2.054944   3.149055   3.460998   4.356918   3.873481
    31  H    4.303915   4.270576   3.062714   3.802295   3.739210
    32  H    5.362103   2.488142   3.669042   3.091799   2.687794
    33  Cl   2.426080   5.495434   6.697676   7.124418   6.773609
    34  H    4.489281   6.341445   8.554803   9.240276   8.447406
    35  H    3.569711   4.590831   6.641418   7.609695   6.670795
    36  O    4.013445   5.805413   7.154681   8.470519   7.555193
    37  H    4.266579   6.045244   7.078218   8.495009   7.604618
    38  H    3.825727   3.029861   3.282677   2.643373   2.833081
    39  H    2.484603   3.620443   4.891571   4.745589   4.579028
    40  H    2.638493   2.653149   4.557947   4.423983   4.042974
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.163684   0.000000
    23  C    1.527065   1.086672   0.000000
    24  H    2.197620   1.757701   1.085026   0.000000
    25  O    3.174451   4.550993   4.485910   5.062896   0.000000
    26  C    1.547848   2.765074   2.518233   2.809174   2.369399
    27  H    2.140684   3.040885   2.668121   3.665035   4.065609
    28  N    2.492349   3.415633   3.016086   2.738233   3.519028
    29  C    2.532784   4.149066   3.867691   4.231631   1.289702
    30  O    3.285207   5.084709   4.630410   4.815470   2.181546
    31  H    3.982136   5.494336   5.370245   5.925445   0.961937
    32  H    2.147560   1.756314   1.084304   1.743778   5.210947
    33  Cl   5.636951   6.726018   6.361644   5.958048   5.119566
    34  H    7.098996   8.181768   7.331409   6.552872   8.462270
    35  H    5.554660   7.058510   6.063997   5.569090   7.024960
    36  O    6.723840   8.600973   7.685982   7.414096   7.057917
    37  H    6.920712   8.900539   8.024522   7.860940   6.864323
    38  H    2.158525   2.512460   2.713729   3.091611   2.497215
    39  H    3.329942   3.879152   3.714486   3.385977   3.778515
    40  H    2.550209   3.057018   2.571179   1.982212   4.349126
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.483288   0.000000
    28  N    1.472698   4.625562   0.000000
    29  C    1.508862   3.992806   2.372685   0.000000
    30  O    2.373745   4.780975   2.623490   1.198719   0.000000
    31  H    3.211000   4.725158   4.200966   1.862050   2.276280
    32  H    3.460933   2.399498   3.989599   4.667926   5.384193
    33  Cl   4.393266   7.647890   3.352874   4.133015   3.468895
    34  H    6.902102   8.769261   5.668004   7.185905   6.462447
    35  H    5.703992   6.874008   4.880934   5.826598   5.114217
    36  O    6.560623   7.932750   5.939568   6.050099   4.988763
    37  H    6.699014   8.027097   6.229638   5.981123   4.868912
    38  H    1.084850   3.784227   2.120926   2.116124   3.157654
    39  H    2.051508   5.430140   1.010225   2.777168   3.026021
    40  H    2.059704   4.642899   1.006721   3.244380   3.528566
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.050907   0.000000
    33  Cl   5.255927   7.294100   0.000000
    34  H    8.734963   7.729892   5.123718   0.000000
    35  H    7.251901   6.294155   5.264238   2.493290   0.000000
    36  O    6.930157   8.035873   5.211032   3.967189   2.632605
    37  H    6.610491   8.394562   5.376814   4.878011   3.494460
    38  H    3.425692   3.709265   4.871578   7.766966   6.729049
    39  H    4.428840   4.754929   2.935210   5.996333   5.561142
    40  H    5.091517   3.493113   3.984455   5.426663   4.754134
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961770   0.000000
    38  H    7.598456   7.717479   0.000000
    39  H    6.478503   6.745752   2.275813   0.000000
    40  H    6.238196   6.654309   2.586396   1.610966   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.400219   -1.117543   -0.090221
      2          6           0       -3.809952   -0.889541   -0.679778
      3          6           0       -4.884070   -1.725759    0.006002
      4          1           0       -4.609227   -2.776015    0.032953
      5          1           0       -5.812841   -1.637631   -0.548320
      6          1           0       -5.068069   -1.394932    1.021053
      7          6           0       -4.190870    0.586880   -0.728675
      8          1           0       -3.437928    1.199240   -1.216639
      9          1           0       -4.351627    0.985353    0.269748
     10          1           0       -5.116408    0.706658   -1.281309
     11          6           0       -2.152036   -0.430212    1.230649
     12          8           0       -1.210347    0.296561    1.420543
     13          7           0       -1.328426   -0.700204   -1.015386
     14          1           0       -0.942824   -1.513203   -1.468315
     15          1           0       -1.705900   -0.126771   -1.755773
     16         29           0        0.094538    0.477128   -0.098999
     17          1           0        2.301053   -1.919878    0.159561
     18          1           0        4.102386   -1.365649    1.749933
     19          1           0        5.264931   -1.260494    0.436299
     20          6           0        4.342092   -1.734086    0.759752
     21          6           0        3.218901   -1.495888   -0.243890
     22          1           0        4.435512   -1.757225   -2.013943
     23          6           0        3.545521   -2.189468   -1.564569
     24          1           0        2.741659   -2.135929   -2.291357
     25          8           0        3.763361    1.151527    1.421011
     26          6           0        2.951549    0.008817   -0.489284
     27          1           0        4.524534   -2.799881    0.841215
     28          7           0        1.735998    0.208546   -1.296367
     29          6           0        2.705537    0.754270    0.799298
     30          8           0        1.599933    0.963988    1.212317
     31          1           0        3.529201    1.603199    2.237396
     32          1           0        3.738892   -3.240781   -1.382737
     33         17           0       -0.516174    2.667402   -0.944927
     34          1           0       -3.724824   -1.255070   -1.700750
     35          1           0       -2.282266   -2.177938    0.111386
     36          8           0       -3.008814   -0.693659    2.160692
     37          1           0       -2.777071   -0.236875    2.974722
     38          1           0        3.818832    0.444975   -0.973522
     39          1           0        1.797529    1.079186   -1.805047
     40          1           0        1.643042   -0.513448   -1.991759
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5435149      0.1887796      0.1750078
 Leave Link  202 at Wed Jul 21 17:09:22 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2171.5871713783 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2747
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     163
 GePol: Fraction of low-weight points (<1% of avg)   =       5.93%
 GePol: Cavity surface area                          =    370.256 Ang**2
 GePol: Cavity volume                                =    400.899 Ang**3
 Leave Link  301 at Wed Jul 21 17:09:22 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.08D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   598   598   598   598   598 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Jul 21 17:09:23 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 17:09:24 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74968844753    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Jul 21 17:09:28 2021, MaxMem=  4294967296 cpu:        68.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22638027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2741.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.80D-15 for   2131    155.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2741.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.66D-13 for   2229   2227.
 E= -2903.55105669631    
 DIIS: error= 6.44D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.55105669631     IErMin= 1 ErrMin= 6.44D-02
 ErrMax= 6.44D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D+01 BMatP= 1.58D+01
 IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.087 Goal=   None    Shift=    0.000
 Gap=     0.371 Goal=   None    Shift=    0.000
 GapD=    0.371 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=3.15D-02 MaxDP=7.23D+00              OVMax= 7.66D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.23D-03    CP:  1.17D+00
 E= -2904.14714998253     Delta-E=       -0.596093286228 Rises=F Damp=T
 DIIS: error= 3.18D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.14714998253     IErMin= 2 ErrMin= 3.18D-02
 ErrMax= 3.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D+00 BMatP= 1.58D+01
 IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01
 Coeff-Com: -0.399D+00 0.140D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.272D+00 0.127D+01
 Gap=     0.427 Goal=   None    Shift=    0.000
 Gap=     0.014 Goal=   None    Shift=    0.000
 RMSDP=7.20D-03 MaxDP=1.67D+00 DE=-5.96D-01 OVMax= 9.37D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.14D-03    CP:  1.05D+00  7.36D-01
 E= -2905.00444335295     Delta-E=       -0.857293370413 Rises=F Damp=F
 DIIS: error= 1.29D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.00444335295     IErMin= 3 ErrMin= 1.29D-02
 ErrMax= 1.29D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-01 BMatP= 3.06D+00
 IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01
 Coeff-Com:  0.122D+00 0.188D-01 0.859D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.106D+00 0.163D-01 0.877D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.248 Goal=   None    Shift=    0.000
 RMSDP=3.29D-03 MaxDP=6.48D-01 DE=-8.57D-01 OVMax= 1.15D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.64D-03    CP:  9.89D-01  3.88D-01  9.12D-01
 E= -2905.06873447597     Delta-E=       -0.064291123028 Rises=F Damp=F
 DIIS: error= 5.02D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.06873447597     IErMin= 4 ErrMin= 5.02D-03
 ErrMax= 5.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-01 BMatP= 5.57D-01
 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.02D-02
 Coeff-Com:  0.103D-01-0.441D-02 0.391D+00 0.603D+00
 Coeff-En:   0.000D+00 0.000D+00 0.206D+00 0.794D+00
 Coeff:      0.974D-02-0.419D-02 0.382D+00 0.613D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.13D-03 MaxDP=3.34D-01 DE=-6.43D-02 OVMax= 2.52D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.91D-04    CP:  1.01D+00  4.34D-01  1.02D+00  7.67D-01
 E= -2905.09725444728     Delta-E=       -0.028519971310 Rises=F Damp=F
 DIIS: error= 1.77D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09725444728     IErMin= 5 ErrMin= 1.77D-03
 ErrMax= 1.77D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 2.06D-01
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02
 Coeff-Com: -0.289D-01 0.364D-01 0.962D-01 0.249D+00 0.648D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.284D-01 0.357D-01 0.945D-01 0.244D+00 0.654D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=4.19D-04 MaxDP=7.28D-02 DE=-2.85D-02 OVMax= 1.20D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.35D-04    CP:  1.00D+00  4.61D-01  9.93D-01  8.28D-01  6.41D-01
 E= -2905.09965733111     Delta-E=       -0.002402883822 Rises=F Damp=F
 DIIS: error= 5.98D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09965733111     IErMin= 6 ErrMin= 5.98D-04
 ErrMax= 5.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.41D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03
 Coeff-Com: -0.202D-01 0.266D-01-0.381D-02 0.276D-01 0.263D+00 0.707D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.201D-01 0.265D-01-0.379D-02 0.274D-01 0.262D+00 0.708D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.79D-04 MaxDP=4.38D-02 DE=-2.40D-03 OVMax= 8.00D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.23D-05    CP:  1.01D+00  4.78D-01  9.97D-01  8.45D-01  7.01D-01
                    CP:  1.07D+00
 E= -2905.10008257755     Delta-E=       -0.000425246447 Rises=F Damp=F
 DIIS: error= 3.62D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10008257755     IErMin= 7 ErrMin= 3.62D-04
 ErrMax= 3.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 1.78D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03
 Coeff-Com: -0.201D-03-0.878D-04-0.247D-01-0.534D-01-0.826D-01 0.204D+00
 Coeff-Com:  0.956D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.200D-03-0.875D-04-0.246D-01-0.532D-01-0.823D-01 0.204D+00
 Coeff:      0.957D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=4.22D-02 DE=-4.25D-04 OVMax= 7.04D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.25D-05    CP:  1.01D+00  4.91D-01  1.00D+00  8.58D-01  7.41D-01
                    CP:  1.19D+00  1.25D+00
 E= -2905.10019476002     Delta-E=       -0.000112182467 Rises=F Damp=F
 DIIS: error= 1.68D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10019476002     IErMin= 8 ErrMin= 1.68D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 2.04D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
 Coeff-Com:  0.338D-02-0.491D-02-0.603D-02-0.184D-01-0.599D-01-0.357D-01
 Coeff-Com:  0.320D+00 0.801D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.337D-02-0.490D-02-0.602D-02-0.184D-01-0.598D-01-0.357D-01
 Coeff:      0.320D+00 0.801D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.91D-05 MaxDP=1.35D-02 DE=-1.12D-04 OVMax= 2.47D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  1.01D+00  4.92D-01  9.96D-01  8.56D-01  7.16D-01
                    CP:  1.24D+00  1.29D+00  8.80D-01
 E= -2905.10020915036     Delta-E=       -0.000014390335 Rises=F Damp=F
 DIIS: error= 3.72D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10020915036     IErMin= 9 ErrMin= 3.72D-05
 ErrMax= 3.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-06 BMatP= 3.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-03 0.769D-03 0.164D-02 0.359D-02 0.497D-02-0.195D-01
 Coeff-Com: -0.662D-01 0.140D+00 0.935D+00
 Coeff:     -0.376D-03 0.769D-03 0.164D-02 0.359D-02 0.497D-02-0.195D-01
 Coeff:     -0.662D-01 0.140D+00 0.935D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.65D-05 MaxDP=3.76D-03 DE=-1.44D-05 OVMax= 6.59D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.65D-06    CP:  1.01D+00  4.92D-01  9.97D-01  8.52D-01  7.19D-01
                    CP:  1.21D+00  1.31D+00  1.06D+00  1.26D+00
 E= -2905.10021148932     Delta-E=       -0.000002338961 Rises=F Damp=F
 DIIS: error= 2.89D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10021148932     IErMin=10 ErrMin= 2.89D-05
 ErrMax= 2.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 5.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-03 0.356D-03 0.129D-02 0.217D-02 0.521D-03-0.105D-01
 Coeff-Com: -0.319D-01-0.308D-01-0.171D-01 0.109D+01
 Coeff:     -0.229D-03 0.356D-03 0.129D-02 0.217D-02 0.521D-03-0.105D-01
 Coeff:     -0.319D-01-0.308D-01-0.171D-01 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.96D-06 MaxDP=1.44D-03 DE=-2.34D-06 OVMax= 6.43D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.92D-06    CP:  1.01D+00  4.93D-01  9.96D-01  8.53D-01  7.16D-01
                    CP:  1.22D+00  1.33D+00  1.12D+00  1.46D+00  1.22D+00
 E= -2905.10021258397     Delta-E=       -0.000001094652 Rises=F Damp=F
 DIIS: error= 2.65D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10021258397     IErMin=11 ErrMin= 2.65D-05
 ErrMax= 2.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-04-0.126D-04 0.139D-03 0.754D-04-0.233D-03 0.417D-03
 Coeff-Com:  0.172D-02-0.348D-01-0.159D+00 0.272D+00 0.920D+00
 Coeff:     -0.120D-04-0.126D-04 0.139D-03 0.754D-04-0.233D-03 0.417D-03
 Coeff:      0.172D-02-0.348D-01-0.159D+00 0.272D+00 0.920D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=9.08D-04 DE=-1.09D-06 OVMax= 5.19D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  1.01D+00  4.93D-01  9.97D-01  8.52D-01  7.16D-01
                    CP:  1.22D+00  1.34D+00  1.14D+00  1.50D+00  1.36D+00
                    CP:  1.10D+00
 E= -2905.10021314963     Delta-E=       -0.000000565660 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10021314963     IErMin=12 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 3.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.353D-04-0.650D-04-0.360D-03-0.415D-03 0.142D-02 0.482D-02
 Coeff-Com:  0.503D-02-0.264D-02 0.263D-01-0.329D+00-0.698D-02 0.130D+01
 Coeff:      0.353D-04-0.650D-04-0.360D-03-0.415D-03 0.142D-02 0.482D-02
 Coeff:      0.503D-02-0.264D-02 0.263D-01-0.329D+00-0.698D-02 0.130D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=4.33D-04 DE=-5.66D-07 OVMax= 6.57D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  1.01D+00  4.93D-01  9.97D-01  8.52D-01  7.16D-01
                    CP:  1.21D+00  1.34D+00  1.14D+00  1.52D+00  1.40D+00
                    CP:  1.18D+00  1.64D+00
 E= -2905.10021375498     Delta-E=       -0.000000605350 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10021375498     IErMin=13 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 2.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-04-0.261D-04-0.220D-03-0.210D-03 0.233D-03 0.923D-03
 Coeff-Com:  0.304D-03 0.239D-01 0.121D+00-0.266D+00-0.753D+00 0.221D+00
 Coeff-Com:  0.165D+01
 Coeff:      0.311D-04-0.261D-04-0.220D-03-0.210D-03 0.233D-03 0.923D-03
 Coeff:      0.304D-03 0.239D-01 0.121D+00-0.266D+00-0.753D+00 0.221D+00
 Coeff:      0.165D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.67D-06 MaxDP=2.70D-04 DE=-6.05D-07 OVMax= 1.09D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.67D-07    CP:  1.01D+00  4.93D-01  9.97D-01  8.52D-01  7.17D-01
                    CP:  1.21D+00  1.34D+00  1.14D+00  1.50D+00  1.41D+00
                    CP:  1.35D+00  2.75D+00  2.29D+00
 E= -2905.10021452806     Delta-E=       -0.000000773082 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10021452806     IErMin=14 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.795D-05 0.157D-04 0.101D-03 0.198D-04-0.188D-02-0.395D-02
 Coeff-Com: -0.101D-02 0.161D-01 0.235D-01 0.126D+00-0.375D+00-0.963D+00
 Coeff-Com:  0.867D+00 0.131D+01
 Coeff:      0.795D-05 0.157D-04 0.101D-03 0.198D-04-0.188D-02-0.395D-02
 Coeff:     -0.101D-02 0.161D-01 0.235D-01 0.126D+00-0.375D+00-0.963D+00
 Coeff:      0.867D+00 0.131D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.08D-06 MaxDP=3.74D-04 DE=-7.73D-07 OVMax= 1.23D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.85D-06    CP:  1.01D+00  4.93D-01  9.97D-01  8.52D-01  7.17D-01
                    CP:  1.21D+00  1.34D+00  1.14D+00  1.47D+00  1.41D+00
                    CP:  1.42D+00  3.00D+00  3.00D+00  1.92D+00
 E= -2905.10021507290     Delta-E=       -0.000000544836 Rises=F Damp=F
 DIIS: error= 6.59D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10021507290     IErMin=15 ErrMin= 6.59D-06
 ErrMax= 6.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 1.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-05 0.634D-05 0.186D-03 0.118D-03-0.119D-02-0.272D-02
 Coeff-Com:  0.182D-03-0.483D-02-0.592D-01 0.212D+00 0.259D+00-0.584D+00
 Coeff-Com: -0.558D+00 0.612D+00 0.113D+01
 Coeff:     -0.253D-05 0.634D-05 0.186D-03 0.118D-03-0.119D-02-0.272D-02
 Coeff:      0.182D-03-0.483D-02-0.592D-01 0.212D+00 0.259D+00-0.584D+00
 Coeff:     -0.558D+00 0.612D+00 0.113D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=2.41D-04 DE=-5.45D-07 OVMax= 8.50D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.09D-07    CP:  1.01D+00  4.93D-01  9.97D-01  8.52D-01  7.17D-01
                    CP:  1.21D+00  1.34D+00  1.13D+00  1.45D+00  1.38D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  2.77D+00  1.95D+00
 E= -2905.10021524994     Delta-E=       -0.000000177046 Rises=F Damp=F
 DIIS: error= 2.29D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10021524994     IErMin=16 ErrMin= 2.29D-06
 ErrMax= 2.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-09 BMatP= 3.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-06-0.543D-05 0.481D-04 0.497D-04 0.168D-03 0.138D-03
 Coeff-Com:  0.327D-03-0.476D-02-0.208D-01 0.365D-01 0.156D+00 0.484D-01
 Coeff-Com: -0.354D+00-0.146D+00 0.329D+00 0.954D+00
 Coeff:     -0.455D-06-0.543D-05 0.481D-04 0.497D-04 0.168D-03 0.138D-03
 Coeff:      0.327D-03-0.476D-02-0.208D-01 0.365D-01 0.156D+00 0.484D-01
 Coeff:     -0.354D+00-0.146D+00 0.329D+00 0.954D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.65D-07 MaxDP=1.21D-04 DE=-1.77D-07 OVMax= 2.35D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.12D-07    CP:  1.01D+00  4.93D-01  9.97D-01  8.52D-01  7.18D-01
                    CP:  1.21D+00  1.34D+00  1.13D+00  1.44D+00  1.38D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.16D+00
 E= -2905.10021527204     Delta-E=       -0.000000022096 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10021527204     IErMin=17 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 9.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-05 0.222D-05-0.425D-04-0.223D-04 0.425D-03 0.905D-03
 Coeff-Com:  0.257D-04-0.703D-03 0.828D-02-0.471D-01-0.210D-01 0.183D+00
 Coeff-Com:  0.457D-01-0.226D+00-0.214D+00 0.308D+00 0.963D+00
 Coeff:     -0.298D-05 0.222D-05-0.425D-04-0.223D-04 0.425D-03 0.905D-03
 Coeff:      0.257D-04-0.703D-03 0.828D-02-0.471D-01-0.210D-01 0.183D+00
 Coeff:      0.457D-01-0.226D+00-0.214D+00 0.308D+00 0.963D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.62D-07 MaxDP=4.47D-05 DE=-2.21D-08 OVMax= 8.57D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.01D+00  4.93D-01  9.97D-01  8.52D-01  7.18D-01
                    CP:  1.21D+00  1.34D+00  1.13D+00  1.44D+00  1.38D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.31D+00  1.63D+00
 E= -2905.10021527852     Delta-E=       -0.000000006479 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10021527852     IErMin=18 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 3.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05 0.207D-05-0.185D-04-0.518D-05 0.553D-04 0.133D-03
 Coeff-Com: -0.306D-03 0.113D-02 0.869D-02-0.203D-01-0.487D-01 0.159D-01
 Coeff-Com:  0.112D+00 0.533D-02-0.130D+00-0.238D+00 0.166D+00 0.113D+01
 Coeff:     -0.101D-05 0.207D-05-0.185D-04-0.518D-05 0.553D-04 0.133D-03
 Coeff:     -0.306D-03 0.113D-02 0.869D-02-0.203D-01-0.487D-01 0.159D-01
 Coeff:      0.112D+00 0.533D-02-0.130D+00-0.238D+00 0.166D+00 0.113D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=2.79D-05 DE=-6.48D-09 OVMax= 6.07D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.01D+00  4.93D-01  9.97D-01  8.52D-01  7.18D-01
                    CP:  1.21D+00  1.34D+00  1.13D+00  1.43D+00  1.38D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.42D+00  2.05D+00  1.53D+00
 E= -2905.10021528266     Delta-E=       -0.000000004136 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10021528266     IErMin=19 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-07 0.772D-06 0.161D-04 0.104D-04-0.157D-03-0.353D-03
 Coeff-Com: -0.989D-04 0.102D-03-0.306D-02 0.174D-01 0.887D-02-0.733D-01
 Coeff-Com: -0.137D-01 0.890D-01 0.843D-01-0.136D+00-0.401D+00 0.550D-01
 Coeff-Com:  0.137D+01
 Coeff:      0.198D-07 0.772D-06 0.161D-04 0.104D-04-0.157D-03-0.353D-03
 Coeff:     -0.989D-04 0.102D-03-0.306D-02 0.174D-01 0.887D-02-0.733D-01
 Coeff:     -0.137D-01 0.890D-01 0.843D-01-0.136D+00-0.401D+00 0.550D-01
 Coeff:      0.137D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.42D-07 MaxDP=3.49D-05 DE=-4.14D-09 OVMax= 6.16D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.31D-08    CP:  1.01D+00  4.93D-01  9.97D-01  8.52D-01  7.18D-01
                    CP:  1.21D+00  1.34D+00  1.13D+00  1.43D+00  1.38D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.50D+00  2.43D+00  2.13D+00  1.78D+00
 E= -2905.10021528647     Delta-E=       -0.000000003819 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10021528647     IErMin=20 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-10 BMatP= 1.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-05-0.518D-05 0.186D-04-0.879D-06-0.562D-04-0.140D-03
 Coeff-Com:  0.404D-03-0.610D-03-0.762D-02 0.177D-01 0.455D-01-0.910D-02
 Coeff-Com: -0.106D+00-0.204D-01 0.128D+00 0.274D+00-0.167D+00-0.120D+01
 Coeff-Com: -0.118D+00 0.216D+01
 Coeff:      0.317D-05-0.518D-05 0.186D-04-0.879D-06-0.562D-04-0.140D-03
 Coeff:      0.404D-03-0.610D-03-0.762D-02 0.177D-01 0.455D-01-0.910D-02
 Coeff:     -0.106D+00-0.204D-01 0.128D+00 0.274D+00-0.167D+00-0.120D+01
 Coeff:     -0.118D+00 0.216D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=5.32D-05 DE=-3.82D-09 OVMax= 1.17D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10021529202     Delta-E=       -0.000000005548 Rises=F Damp=F
 DIIS: error= 8.11D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10021529202     IErMin=20 ErrMin= 8.11D-07
 ErrMax= 8.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 8.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.429D-06-0.186D-04-0.181D-04 0.110D-03 0.359D-03 0.261D-03
 Coeff-Com: -0.613D-04 0.954D-03-0.136D-01-0.857D-02 0.610D-01 0.214D-01
 Coeff-Com: -0.771D-01-0.838D-01 0.935D-01 0.350D+00 0.738D-01-0.115D+01
 Coeff-Com: -0.155D+00 0.189D+01
 Coeff:     -0.429D-06-0.186D-04-0.181D-04 0.110D-03 0.359D-03 0.261D-03
 Coeff:     -0.613D-04 0.954D-03-0.136D-01-0.857D-02 0.610D-01 0.214D-01
 Coeff:     -0.771D-01-0.838D-01 0.935D-01 0.350D+00 0.738D-01-0.115D+01
 Coeff:     -0.155D+00 0.189D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.35D-07 MaxDP=4.87D-05 DE=-5.55D-09 OVMax= 1.22D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  1.00D+00
 E= -2905.10021529561     Delta-E=       -0.000000003583 Rises=F Damp=F
 DIIS: error= 3.70D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10021529561     IErMin=20 ErrMin= 3.70D-07
 ErrMax= 3.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 4.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.730D-05 0.256D-05 0.122D-04 0.515D-04-0.180D-03 0.251D-03
 Coeff-Com:  0.305D-02-0.718D-02-0.178D-01 0.229D-02 0.430D-01 0.113D-01
 Coeff-Com: -0.529D-01-0.124D+00 0.781D-01 0.552D+00 0.277D-01-0.102D+01
 Coeff-Com:  0.542D-01 0.145D+01
 Coeff:     -0.730D-05 0.256D-05 0.122D-04 0.515D-04-0.180D-03 0.251D-03
 Coeff:      0.305D-02-0.718D-02-0.178D-01 0.229D-02 0.430D-01 0.113D-01
 Coeff:     -0.529D-01-0.124D+00 0.781D-01 0.552D+00 0.277D-01-0.102D+01
 Coeff:      0.542D-01 0.145D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=3.11D-05 DE=-3.58D-09 OVMax= 6.90D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.42D-08    CP:  1.00D+00  1.57D+00
 E= -2905.10021529650     Delta-E=       -0.000000000891 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10021529650     IErMin=20 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-11 BMatP= 1.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05-0.238D-04-0.686D-04-0.120D-03 0.221D-04 0.922D-03
 Coeff-Com:  0.717D-03-0.361D-02-0.156D-01 0.899D-02 0.249D-01 0.517D-02
 Coeff-Com: -0.698D-01-0.764D-01 0.169D+00 0.370D+00-0.301D+00-0.576D+00
 Coeff-Com:  0.438D+00 0.103D+01
 Coeff:      0.165D-05-0.238D-04-0.686D-04-0.120D-03 0.221D-04 0.922D-03
 Coeff:      0.717D-03-0.361D-02-0.156D-01 0.899D-02 0.249D-01 0.517D-02
 Coeff:     -0.698D-01-0.764D-01 0.169D+00 0.370D+00-0.301D+00-0.576D+00
 Coeff:      0.438D+00 0.103D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.44D-05 DE=-8.91D-10 OVMax= 2.61D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.50D-08    CP:  1.00D+00  1.78D+00  1.50D+00
 E= -2905.10021529660     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 5.70D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10021529660     IErMin=20 ErrMin= 5.70D-08
 ErrMax= 5.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-12 BMatP= 3.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.701D-05-0.775D-05-0.139D-04-0.172D-04 0.219D-03-0.252D-03
 Coeff-Com:  0.193D-03 0.808D-04-0.138D-02-0.229D-03 0.382D-02 0.597D-02
 Coeff-Com: -0.170D-01-0.476D-01 0.567D-01 0.103D+00-0.113D+00-0.215D+00
 Coeff-Com:  0.232D+00 0.992D+00
 Coeff:      0.701D-05-0.775D-05-0.139D-04-0.172D-04 0.219D-03-0.252D-03
 Coeff:      0.193D-03 0.808D-04-0.138D-02-0.229D-03 0.382D-02 0.597D-02
 Coeff:     -0.170D-01-0.476D-01 0.567D-01 0.103D+00-0.113D+00-0.215D+00
 Coeff:      0.232D+00 0.992D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.61D-08 MaxDP=5.71D-06 DE=-1.02D-10 OVMax= 7.24D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  1.00D+00  1.84D+00  1.66D+00  1.05D+00
 E= -2905.10021529666     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.95D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10021529666     IErMin=20 ErrMin= 1.95D-08
 ErrMax= 1.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 7.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-06 0.217D-04 0.203D-04-0.163D-03 0.289D-03 0.785D-03
 Coeff-Com:  0.857D-03-0.215D-02-0.229D-02 0.172D-02 0.109D-01 0.424D-02
 Coeff-Com: -0.390D-01-0.412D-01 0.739D-01 0.679D-01-0.121D+00-0.137D+00
 Coeff-Com:  0.216D+00 0.967D+00
 Coeff:      0.453D-06 0.217D-04 0.203D-04-0.163D-03 0.289D-03 0.785D-03
 Coeff:      0.857D-03-0.215D-02-0.229D-02 0.172D-02 0.109D-01 0.424D-02
 Coeff:     -0.390D-01-0.412D-01 0.739D-01 0.679D-01-0.121D+00-0.137D+00
 Coeff:      0.216D+00 0.967D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=3.39D-06 DE=-6.46D-11 OVMax= 1.71D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.52D-09    CP:  1.00D+00  1.85D+00  1.71D+00  1.19D+00  1.05D+00
 E= -2905.10021529664     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.59D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10021529666     IErMin=20 ErrMin= 1.59D-08
 ErrMax= 1.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-13 BMatP= 1.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04 0.740D-05-0.136D-03 0.139D-03 0.624D-03 0.848D-03
 Coeff-Com: -0.148D-02-0.167D-02 0.687D-03 0.635D-02 0.397D-02-0.189D-01
 Coeff-Com: -0.258D-01 0.329D-01 0.372D-01-0.358D-01-0.772D-01-0.134D-01
 Coeff-Com:  0.383D+00 0.709D+00
 Coeff:      0.123D-04 0.740D-05-0.136D-03 0.139D-03 0.624D-03 0.848D-03
 Coeff:     -0.148D-02-0.167D-02 0.687D-03 0.635D-02 0.397D-02-0.189D-01
 Coeff:     -0.258D-01 0.329D-01 0.372D-01-0.358D-01-0.772D-01-0.134D-01
 Coeff:      0.383D+00 0.709D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.63D-09 MaxDP=1.08D-06 DE= 2.55D-11 OVMax= 3.39D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.67D-09    CP:  1.00D+00  1.85D+00  1.72D+00  1.17D+00  1.12D+00
                    CP:  9.84D-01
 E= -2905.10021529651     Delta-E=        0.000000000124 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10021529666     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-14 BMatP= 3.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-05 0.128D-04-0.784D-04-0.216D-03-0.599D-04 0.606D-03
 Coeff-Com:  0.326D-03-0.718D-03-0.224D-02 0.541D-03 0.951D-02 0.256D-02
 Coeff-Com: -0.169D-01-0.433D-02 0.271D-01 0.938D-02-0.658D-01-0.120D+00
 Coeff-Com:  0.127D+00 0.103D+01
 Coeff:      0.283D-05 0.128D-04-0.784D-04-0.216D-03-0.599D-04 0.606D-03
 Coeff:      0.326D-03-0.718D-03-0.224D-02 0.541D-03 0.951D-02 0.256D-02
 Coeff:     -0.169D-01-0.433D-02 0.271D-01 0.938D-02-0.658D-01-0.120D+00
 Coeff:      0.127D+00 0.103D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.40D-09 MaxDP=3.26D-07 DE= 1.24D-10 OVMax= 2.41D-07

 Error on total polarization charges =  0.01695
 SCF Done:  E(UBHandHLYP) =  -2905.10021530     A.U. after   27 cycles
            NFock= 27  Conv=0.14D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900854590543D+03 PE=-1.121705570631D+04 EE= 3.239513729096D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 21 17:22:50 2021, MaxMem=  4294967296 cpu:     12756.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10670054D+03


 **** Warning!!: The largest beta MO coefficient is  0.10726150D+03

 Leave Link  801 at Wed Jul 21 17:22:50 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Jul 21 17:22:54 2021, MaxMem=  4294967296 cpu:        45.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 17:22:54 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 17:37:40 2021, MaxMem=  4294967296 cpu:     13975.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 1.58D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.26D+01 6.42D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.24D-01 7.68D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.59D-03 4.31D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.55D-05 6.82D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.71D-07 4.29D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-09 3.53D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.96D-11 3.00D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.67D-13 2.63D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.54D-15 4.50D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 3.74D-16 1.75D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 19:07:30 2021, MaxMem=  4294967296 cpu:     85883.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38863-102.73205 -39.76362 -34.84515 -34.83915
 Alpha  occ. eigenvalues --  -34.80562 -19.77332 -19.77199 -19.73720 -19.73440
 Alpha  occ. eigenvalues --  -14.85970 -14.85862 -10.78029 -10.77715 -10.66835
 Alpha  occ. eigenvalues --  -10.66728 -10.61746 -10.61349 -10.58166 -10.57846
 Alpha  occ. eigenvalues --  -10.57785 -10.57382  -9.80845  -7.45773  -7.45634
 Alpha  occ. eigenvalues --   -7.45632  -4.79282  -3.24838  -3.23672  -3.17051
 Alpha  occ. eigenvalues --   -1.32950  -1.32887  -1.23154  -1.22989  -1.08967
 Alpha  occ. eigenvalues --   -1.08659  -0.94409  -0.94147  -0.86391  -0.86110
 Alpha  occ. eigenvalues --   -0.84633  -0.80347  -0.80313  -0.76049  -0.75944
 Alpha  occ. eigenvalues --   -0.70250  -0.69895  -0.68460  -0.67817  -0.65674
 Alpha  occ. eigenvalues --   -0.64593  -0.62734  -0.61502  -0.60209  -0.59942
 Alpha  occ. eigenvalues --   -0.59575  -0.58388  -0.57667  -0.56825  -0.55755
 Alpha  occ. eigenvalues --   -0.55204  -0.54867  -0.53669  -0.52815  -0.52546
 Alpha  occ. eigenvalues --   -0.52512  -0.51432  -0.50574  -0.48263  -0.47867
 Alpha  occ. eigenvalues --   -0.46463  -0.46311  -0.45646  -0.45348  -0.45048
 Alpha  occ. eigenvalues --   -0.44012  -0.43203  -0.42648  -0.42081  -0.41451
 Alpha  occ. eigenvalues --   -0.41312  -0.41017  -0.40305  -0.38354  -0.34221
 Alpha  occ. eigenvalues --   -0.33157  -0.33119
 Alpha virt. eigenvalues --   -0.00392   0.00411   0.01075   0.01471   0.01600
 Alpha virt. eigenvalues --    0.02083   0.02670   0.02950   0.03447   0.04230
 Alpha virt. eigenvalues --    0.04371   0.04636   0.05096   0.05191   0.05917
 Alpha virt. eigenvalues --    0.06378   0.06723   0.06931   0.07317   0.07828
 Alpha virt. eigenvalues --    0.08170   0.08513   0.08903   0.09143   0.09423
 Alpha virt. eigenvalues --    0.10146   0.10456   0.10571   0.10803   0.11086
 Alpha virt. eigenvalues --    0.11739   0.11934   0.12461   0.12704   0.13104
 Alpha virt. eigenvalues --    0.13370   0.13410   0.14093   0.14193   0.14440
 Alpha virt. eigenvalues --    0.14752   0.14884   0.15010   0.15399   0.15612
 Alpha virt. eigenvalues --    0.15803   0.16111   0.16381   0.16525   0.16845
 Alpha virt. eigenvalues --    0.17064   0.17321   0.17400   0.17699   0.18103
 Alpha virt. eigenvalues --    0.18420   0.18717   0.18977   0.19081   0.19204
 Alpha virt. eigenvalues --    0.19647   0.20031   0.20045   0.20397   0.20505
 Alpha virt. eigenvalues --    0.20574   0.21470   0.21782   0.21988   0.22420
 Alpha virt. eigenvalues --    0.22972   0.23569   0.23788   0.24106   0.24196
 Alpha virt. eigenvalues --    0.24759   0.24929   0.25449   0.26105   0.26356
 Alpha virt. eigenvalues --    0.26553   0.26974   0.27529   0.27782   0.28242
 Alpha virt. eigenvalues --    0.28272   0.28631   0.29040   0.29167   0.29288
 Alpha virt. eigenvalues --    0.29624   0.29980   0.30315   0.30671   0.31550
 Alpha virt. eigenvalues --    0.31774   0.32412   0.32708   0.32932   0.33352
 Alpha virt. eigenvalues --    0.33910   0.34293   0.34534   0.34854   0.35404
 Alpha virt. eigenvalues --    0.35449   0.36051   0.36645   0.37066   0.37289
 Alpha virt. eigenvalues --    0.37492   0.37803   0.38457   0.38647   0.39119
 Alpha virt. eigenvalues --    0.39423   0.40026   0.40817   0.40937   0.41735
 Alpha virt. eigenvalues --    0.42248   0.42564   0.43365   0.43887   0.44916
 Alpha virt. eigenvalues --    0.45192   0.46066   0.46231   0.47011   0.47657
 Alpha virt. eigenvalues --    0.49272   0.49406   0.49954   0.50427   0.50979
 Alpha virt. eigenvalues --    0.51219   0.51896   0.52780   0.53714   0.54173
 Alpha virt. eigenvalues --    0.54530   0.54834   0.56309   0.56898   0.58050
 Alpha virt. eigenvalues --    0.58595   0.58864   0.59361   0.59699   0.61009
 Alpha virt. eigenvalues --    0.61298   0.62001   0.62688   0.63199   0.63609
 Alpha virt. eigenvalues --    0.64421   0.64553   0.65451   0.67117   0.67455
 Alpha virt. eigenvalues --    0.69059   0.70525   0.70808   0.70943   0.71403
 Alpha virt. eigenvalues --    0.72373   0.72803   0.73927   0.74130   0.74506
 Alpha virt. eigenvalues --    0.75007   0.75524   0.75795   0.75974   0.76297
 Alpha virt. eigenvalues --    0.76965   0.77149   0.77641   0.78636   0.79662
 Alpha virt. eigenvalues --    0.79858   0.80221   0.81202   0.81375   0.82240
 Alpha virt. eigenvalues --    0.82767   0.83309   0.84090   0.84427   0.85424
 Alpha virt. eigenvalues --    0.86636   0.87059   0.87599   0.88581   0.88951
 Alpha virt. eigenvalues --    0.89531   0.90676   0.93295   0.93745   0.95587
 Alpha virt. eigenvalues --    0.97438   0.98351   1.00090   1.00707   1.01529
 Alpha virt. eigenvalues --    1.02785   1.04365   1.06209   1.06972   1.07337
 Alpha virt. eigenvalues --    1.07971   1.09521   1.11150   1.11779   1.12549
 Alpha virt. eigenvalues --    1.14285   1.15812   1.17652   1.18589   1.19163
 Alpha virt. eigenvalues --    1.20286   1.21391   1.21827   1.23708   1.24372
 Alpha virt. eigenvalues --    1.25445   1.25883   1.26414   1.27130   1.28059
 Alpha virt. eigenvalues --    1.29381   1.30315   1.31208   1.31921   1.33349
 Alpha virt. eigenvalues --    1.35313   1.36563   1.37690   1.38242   1.39865
 Alpha virt. eigenvalues --    1.41519   1.42932   1.44779   1.47645   1.47984
 Alpha virt. eigenvalues --    1.50679   1.52560   1.52866   1.54581   1.54910
 Alpha virt. eigenvalues --    1.55804   1.56439   1.56807   1.58582   1.58989
 Alpha virt. eigenvalues --    1.59628   1.60182   1.61598   1.62799   1.63087
 Alpha virt. eigenvalues --    1.63694   1.65045   1.65963   1.66854   1.67203
 Alpha virt. eigenvalues --    1.68132   1.68441   1.69241   1.70039   1.70277
 Alpha virt. eigenvalues --    1.71443   1.71678   1.72475   1.73801   1.75187
 Alpha virt. eigenvalues --    1.75335   1.75828   1.76426   1.78147   1.78476
 Alpha virt. eigenvalues --    1.79237   1.80066   1.80289   1.81940   1.82917
 Alpha virt. eigenvalues --    1.84535   1.84824   1.85254   1.86736   1.87993
 Alpha virt. eigenvalues --    1.88350   1.89515   1.91278   1.91629   1.92963
 Alpha virt. eigenvalues --    1.93007   1.94207   1.95396   1.96063   1.96868
 Alpha virt. eigenvalues --    1.97386   1.98986   2.01638   2.02290   2.02808
 Alpha virt. eigenvalues --    2.03649   2.05664   2.06634   2.07554   2.07860
 Alpha virt. eigenvalues --    2.09684   2.10147   2.11628   2.13172   2.15476
 Alpha virt. eigenvalues --    2.16452   2.16636   2.16843   2.19537   2.20180
 Alpha virt. eigenvalues --    2.21506   2.23006   2.23623   2.25084   2.26353
 Alpha virt. eigenvalues --    2.28319   2.29541   2.29892   2.30669   2.32808
 Alpha virt. eigenvalues --    2.33245   2.34828   2.36130   2.36502   2.40145
 Alpha virt. eigenvalues --    2.41289   2.42955   2.44691   2.45840   2.48346
 Alpha virt. eigenvalues --    2.49346   2.50553   2.52491   2.53008   2.55433
 Alpha virt. eigenvalues --    2.58915   2.59002   2.61211   2.63003   2.63342
 Alpha virt. eigenvalues --    2.63908   2.64145   2.64295   2.64840   2.65673
 Alpha virt. eigenvalues --    2.66466   2.66877   2.67750   2.69425   2.69820
 Alpha virt. eigenvalues --    2.70706   2.71057   2.72284   2.73130   2.74386
 Alpha virt. eigenvalues --    2.75977   2.76329   2.76851   2.77927   2.78446
 Alpha virt. eigenvalues --    2.80058   2.81397   2.82544   2.83378   2.85295
 Alpha virt. eigenvalues --    2.85821   2.87187   2.87815   2.89192   2.90168
 Alpha virt. eigenvalues --    2.90458   2.92220   2.94539   2.96095   2.96588
 Alpha virt. eigenvalues --    2.97420   2.98617   2.99820   3.01489   3.01579
 Alpha virt. eigenvalues --    3.05941   3.06207   3.08420   3.09326   3.11886
 Alpha virt. eigenvalues --    3.12103   3.13218   3.14189   3.15185   3.16017
 Alpha virt. eigenvalues --    3.17020   3.17389   3.20495   3.23311   3.27215
 Alpha virt. eigenvalues --    3.27808   3.31151   3.31569   3.33424   3.34510
 Alpha virt. eigenvalues --    3.36217   3.37257   3.39528   3.40202   3.42496
 Alpha virt. eigenvalues --    3.44393   3.48531   3.49960   3.60068   3.60590
 Alpha virt. eigenvalues --    3.71780   3.73102   3.74869   3.77288   3.81396
 Alpha virt. eigenvalues --    3.84184   3.94649   3.94872   3.94935   3.95194
 Alpha virt. eigenvalues --    3.96748   3.98298   3.98755   3.99430   4.00127
 Alpha virt. eigenvalues --    4.00763   4.02015   4.02692   4.03018   4.04742
 Alpha virt. eigenvalues --    4.07148   4.09623   4.12578   4.13881   4.15691
 Alpha virt. eigenvalues --    4.23085   4.24128   4.25627   4.27807   4.37558
 Alpha virt. eigenvalues --    4.40646   4.41975   4.45609   4.46671   4.47596
 Alpha virt. eigenvalues --    4.51813   4.89288   4.90627   4.99073   4.99628
 Alpha virt. eigenvalues --    5.18902   5.20864   5.27457   5.28078   5.45464
 Alpha virt. eigenvalues --    5.46913   5.60909   5.61746   5.85316   5.85986
 Alpha virt. eigenvalues --    6.13059   6.13199   7.61720   7.63939   7.68467
 Alpha virt. eigenvalues --    7.75251   7.78175  10.07284  10.15166  10.17928
 Alpha virt. eigenvalues --   10.31724  24.21465  24.22447  24.25478  24.26097
 Alpha virt. eigenvalues --   24.28687  24.29599  24.41361  24.41882  24.41963
 Alpha virt. eigenvalues --   24.43294  26.31643  26.49537  26.78081  32.99891
 Alpha virt. eigenvalues --   36.10381  36.10809  43.73427  43.75453  43.86218
 Alpha virt. eigenvalues --   50.49309  50.50346  50.61642  50.63322 185.52969
 Alpha virt. eigenvalues --  217.12041 982.32175
  Beta  occ. eigenvalues -- -325.38860-102.73206 -39.73333 -34.80675 -34.80501
  Beta  occ. eigenvalues --  -34.79776 -19.77326 -19.77195 -19.73550 -19.73296
  Beta  occ. eigenvalues --  -14.85755 -14.85659 -10.78034 -10.77718 -10.66838
  Beta  occ. eigenvalues --  -10.66732 -10.61746 -10.61346 -10.58165 -10.57846
  Beta  occ. eigenvalues --  -10.57785 -10.57381  -9.80846  -7.45775  -7.45636
  Beta  occ. eigenvalues --   -7.45634  -4.72536  -3.14968  -3.13974  -3.13766
  Beta  occ. eigenvalues --   -1.32837  -1.32778  -1.22955  -1.22770  -1.08639
  Beta  occ. eigenvalues --   -1.08322  -0.94347  -0.94073  -0.86352  -0.86071
  Beta  occ. eigenvalues --   -0.84627  -0.80338  -0.80309  -0.75919  -0.75778
  Beta  occ. eigenvalues --   -0.70155  -0.69743  -0.67680  -0.65496  -0.65395
  Beta  occ. eigenvalues --   -0.64179  -0.62535  -0.60032  -0.59730  -0.59438
  Beta  occ. eigenvalues --   -0.57952  -0.57446  -0.55715  -0.54334  -0.53806
  Beta  occ. eigenvalues --   -0.53021  -0.52414  -0.52302  -0.52142  -0.51328
  Beta  occ. eigenvalues --   -0.50736  -0.50378  -0.48074  -0.47789  -0.46513
  Beta  occ. eigenvalues --   -0.46193  -0.45558  -0.45215  -0.44931  -0.44498
  Beta  occ. eigenvalues --   -0.43427  -0.42898  -0.42261  -0.41440  -0.41298
  Beta  occ. eigenvalues --   -0.41264  -0.40630  -0.39879  -0.33863  -0.33110
  Beta  occ. eigenvalues --   -0.33088
  Beta virt. eigenvalues --   -0.04039  -0.00368   0.00434   0.01143   0.01491
  Beta virt. eigenvalues --    0.01607   0.02098   0.02679   0.02981   0.03451
  Beta virt. eigenvalues --    0.04246   0.04378   0.04639   0.05103   0.05199
  Beta virt. eigenvalues --    0.05924   0.06385   0.06763   0.06942   0.07325
  Beta virt. eigenvalues --    0.07834   0.08176   0.08528   0.08908   0.09154
  Beta virt. eigenvalues --    0.09437   0.10171   0.10463   0.10587   0.10833
  Beta virt. eigenvalues --    0.11120   0.11771   0.11944   0.12474   0.12716
  Beta virt. eigenvalues --    0.13119   0.13398   0.13420   0.14111   0.14217
  Beta virt. eigenvalues --    0.14461   0.14767   0.14904   0.15049   0.15422
  Beta virt. eigenvalues --    0.15623   0.15808   0.16120   0.16388   0.16577
  Beta virt. eigenvalues --    0.16870   0.17098   0.17348   0.17406   0.17708
  Beta virt. eigenvalues --    0.18113   0.18447   0.18730   0.19001   0.19160
  Beta virt. eigenvalues --    0.19287   0.19702   0.20040   0.20076   0.20403
  Beta virt. eigenvalues --    0.20524   0.20620   0.21482   0.21794   0.22011
  Beta virt. eigenvalues --    0.22492   0.23001   0.23594   0.23815   0.24137
  Beta virt. eigenvalues --    0.24230   0.24783   0.24958   0.25474   0.26135
  Beta virt. eigenvalues --    0.26377   0.26584   0.26990   0.27568   0.27807
  Beta virt. eigenvalues --    0.28259   0.28309   0.28675   0.29054   0.29188
  Beta virt. eigenvalues --    0.29305   0.29652   0.29997   0.30363   0.30709
  Beta virt. eigenvalues --    0.31568   0.31884   0.32448   0.32751   0.32951
  Beta virt. eigenvalues --    0.33371   0.34010   0.34323   0.34554   0.34864
  Beta virt. eigenvalues --    0.35440   0.35486   0.36113   0.36683   0.37091
  Beta virt. eigenvalues --    0.37331   0.37528   0.37836   0.38492   0.38676
  Beta virt. eigenvalues --    0.39172   0.39464   0.40070   0.40861   0.41024
  Beta virt. eigenvalues --    0.41761   0.42299   0.42607   0.43387   0.43917
  Beta virt. eigenvalues --    0.45018   0.45230   0.46101   0.46284   0.47027
  Beta virt. eigenvalues --    0.47683   0.49306   0.49467   0.50018   0.50489
  Beta virt. eigenvalues --    0.51001   0.51277   0.52027   0.52876   0.53770
  Beta virt. eigenvalues --    0.54214   0.54599   0.54900   0.56418   0.56940
  Beta virt. eigenvalues --    0.58072   0.58629   0.58943   0.59396   0.59725
  Beta virt. eigenvalues --    0.61026   0.61371   0.62024   0.62703   0.63257
  Beta virt. eigenvalues --    0.63641   0.64462   0.64630   0.65485   0.67176
  Beta virt. eigenvalues --    0.67501   0.69107   0.70600   0.70824   0.70957
  Beta virt. eigenvalues --    0.71610   0.72449   0.72816   0.73981   0.74170
  Beta virt. eigenvalues --    0.74547   0.75058   0.75539   0.75816   0.75991
  Beta virt. eigenvalues --    0.76353   0.77002   0.77268   0.77671   0.78692
  Beta virt. eigenvalues --    0.79689   0.80011   0.80274   0.81223   0.81423
  Beta virt. eigenvalues --    0.82283   0.82856   0.83377   0.84258   0.84443
  Beta virt. eigenvalues --    0.85494   0.86681   0.87074   0.87616   0.88608
  Beta virt. eigenvalues --    0.88985   0.89559   0.90722   0.93375   0.93811
  Beta virt. eigenvalues --    0.95640   0.97598   0.98398   1.00129   1.00804
  Beta virt. eigenvalues --    1.01626   1.02886   1.04531   1.06254   1.06999
  Beta virt. eigenvalues --    1.07369   1.08204   1.09560   1.11208   1.11820
  Beta virt. eigenvalues --    1.12570   1.14362   1.16067   1.17766   1.18631
  Beta virt. eigenvalues --    1.19232   1.20320   1.21454   1.21855   1.23763
  Beta virt. eigenvalues --    1.24553   1.25476   1.25928   1.26460   1.27314
  Beta virt. eigenvalues --    1.28119   1.29442   1.30379   1.31233   1.31949
  Beta virt. eigenvalues --    1.33381   1.35432   1.36606   1.37850   1.38430
  Beta virt. eigenvalues --    1.40153   1.41653   1.43011   1.44960   1.47732
  Beta virt. eigenvalues --    1.48020   1.50804   1.52628   1.52936   1.54729
  Beta virt. eigenvalues --    1.54945   1.55846   1.56449   1.56837   1.58718
  Beta virt. eigenvalues --    1.59093   1.59720   1.60248   1.61624   1.62887
  Beta virt. eigenvalues --    1.63178   1.64041   1.65224   1.66202   1.66912
  Beta virt. eigenvalues --    1.67248   1.68279   1.68467   1.69293   1.70115
  Beta virt. eigenvalues --    1.70324   1.71480   1.71722   1.72529   1.73851
  Beta virt. eigenvalues --    1.75257   1.75389   1.75980   1.76458   1.78224
  Beta virt. eigenvalues --    1.78530   1.79290   1.80100   1.80336   1.82012
  Beta virt. eigenvalues --    1.83025   1.84654   1.84961   1.85354   1.86841
  Beta virt. eigenvalues --    1.88186   1.88463   1.89577   1.91349   1.91758
  Beta virt. eigenvalues --    1.93017   1.93130   1.94247   1.95645   1.96278
  Beta virt. eigenvalues --    1.97130   1.97628   1.99157   2.01860   2.02354
  Beta virt. eigenvalues --    2.02976   2.03720   2.05855   2.06728   2.07682
  Beta virt. eigenvalues --    2.07995   2.09782   2.10327   2.11688   2.13391
  Beta virt. eigenvalues --    2.15649   2.16516   2.16689   2.16962   2.19647
  Beta virt. eigenvalues --    2.20453   2.21570   2.23134   2.23818   2.25171
  Beta virt. eigenvalues --    2.26472   2.28623   2.29595   2.29933   2.31069
  Beta virt. eigenvalues --    2.34029   2.34197   2.35278   2.36545   2.37233
  Beta virt. eigenvalues --    2.40231   2.41552   2.43183   2.44742   2.45961
  Beta virt. eigenvalues --    2.48404   2.49397   2.51598   2.52548   2.53079
  Beta virt. eigenvalues --    2.55593   2.58940   2.59114   2.61313   2.63044
  Beta virt. eigenvalues --    2.63369   2.63946   2.64168   2.64327   2.64868
  Beta virt. eigenvalues --    2.65816   2.66509   2.66975   2.67791   2.69511
  Beta virt. eigenvalues --    2.69917   2.70851   2.71363   2.72348   2.73194
  Beta virt. eigenvalues --    2.74451   2.76024   2.76458   2.76901   2.78002
  Beta virt. eigenvalues --    2.78503   2.80178   2.81465   2.82578   2.83422
  Beta virt. eigenvalues --    2.85323   2.85864   2.87213   2.87872   2.89273
  Beta virt. eigenvalues --    2.90214   2.90574   2.92279   2.94624   2.96211
  Beta virt. eigenvalues --    2.96672   2.97511   2.98722   2.99962   3.01551
  Beta virt. eigenvalues --    3.01696   3.06068   3.06492   3.08481   3.09501
  Beta virt. eigenvalues --    3.11982   3.12141   3.13246   3.14264   3.15230
  Beta virt. eigenvalues --    3.16423   3.17091   3.17468   3.20578   3.23373
  Beta virt. eigenvalues --    3.27306   3.27891   3.31178   3.31653   3.33555
  Beta virt. eigenvalues --    3.34537   3.36261   3.37359   3.39659   3.40275
  Beta virt. eigenvalues --    3.42577   3.44486   3.48644   3.50072   3.60101
  Beta virt. eigenvalues --    3.60626   3.71861   3.73225   3.75014   3.77475
  Beta virt. eigenvalues --    3.81606   3.84297   3.94666   3.94903   3.94944
  Beta virt. eigenvalues --    3.95214   3.96793   3.98535   3.98782   3.99504
  Beta virt. eigenvalues --    4.00267   4.01169   4.02381   4.03521   4.04327
  Beta virt. eigenvalues --    4.06647   4.09696   4.11195   4.15729   4.16191
  Beta virt. eigenvalues --    4.18265   4.24232   4.24452   4.25818   4.28246
  Beta virt. eigenvalues --    4.38912   4.41520   4.42043   4.45779   4.46896
  Beta virt. eigenvalues --    4.47713   4.52022   4.89414   4.90748   4.99185
  Beta virt. eigenvalues --    4.99741   5.18901   5.20862   5.27583   5.28195
  Beta virt. eigenvalues --    5.45746   5.47243   5.60945   5.61790   5.85380
  Beta virt. eigenvalues --    5.86035   6.13182   6.13322   7.63686   7.65460
  Beta virt. eigenvalues --    7.70538   7.77424   7.89197  10.07338  10.17966
  Beta virt. eigenvalues --   10.20284  10.35781  24.21464  24.22445  24.25476
  Beta virt. eigenvalues --   24.26095  24.28687  24.29598  24.41361  24.41882
  Beta virt. eigenvalues --   24.41964  24.43295  26.31641  26.49535  26.78080
  Beta virt. eigenvalues --   33.02835  36.10561  36.10983  43.75641  43.77261
  Beta virt. eigenvalues --   43.89322  50.49336  50.50374  50.61752  50.63419
  Beta virt. eigenvalues --  185.54007 217.12040 982.32369
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   18.137717  -5.040956  -0.648710  -0.062637   0.039982  -0.043402
     2  C   -5.040956   8.973094   0.015531   0.017792  -0.086459   0.073101
     3  C   -0.648710   0.015531   6.153898   0.394247   0.417932   0.379695
     4  H   -0.062637   0.017792   0.394247   0.555920  -0.015204  -0.049520
     5  H    0.039982  -0.086459   0.417932  -0.015204   0.533464  -0.038573
     6  H   -0.043402   0.073101   0.379695  -0.049520  -0.038573   0.539633
     7  C    0.859198  -0.793200  -0.415003  -0.007210  -0.011328  -0.009910
     8  H   -0.115998  -0.011720   0.035496  -0.003951   0.005148  -0.003554
     9  H    0.042018   0.096570  -0.038533  -0.001705   0.003333   0.003872
    10  H   -0.065223  -0.041590   0.017758  -0.000202  -0.004051   0.006269
    11  C   -4.741099   1.074564   0.482022   0.033758   0.003582  -0.038899
    12  O   -0.047513   0.062388   0.005348   0.000856   0.000194   0.001557
    13  N   -1.906565   0.571593   0.212057  -0.000514  -0.003057   0.006921
    14  H   -0.098731   0.048323   0.009421  -0.000934  -0.000303   0.000690
    15  H    0.188893  -0.049817  -0.050439   0.000656   0.001080  -0.000686
    16  Cu  -0.231332   0.220002  -0.071512   0.000276  -0.002053   0.001035
    17  H   -0.019756   0.000180   0.000320   0.000270   0.000027  -0.000072
    18  H    0.002705  -0.000558   0.000040  -0.000005  -0.000002   0.000002
    19  H    0.000274  -0.000002  -0.000027   0.000000   0.000000  -0.000001
    20  C    0.014555  -0.003527  -0.000753  -0.000024  -0.000019  -0.000009
    21  C   -0.060131   0.003344   0.002525  -0.000178   0.000060   0.000004
    22  H   -0.000438   0.000070   0.000054  -0.000004   0.000002   0.000000
    23  C    0.018808   0.001080   0.001029  -0.000018   0.000012   0.000046
    24  H    0.013224  -0.005773  -0.001014   0.000017  -0.000018  -0.000015
    25  O   -0.002931   0.000246   0.000021   0.000001   0.000000   0.000001
    26  C    0.142250  -0.024391  -0.006524   0.000489  -0.000225  -0.000331
    27  H    0.000317   0.000078   0.000014  -0.000002   0.000001   0.000000
    28  N    0.134577  -0.027862  -0.004542   0.000245  -0.000053  -0.000403
    29  C   -0.047806   0.018071  -0.005511  -0.000094  -0.000024  -0.000023
    30  O   -0.011976   0.005480  -0.000293   0.000021  -0.000004   0.000043
    31  H   -0.002030   0.000088  -0.000049  -0.000002   0.000000   0.000000
    32  H   -0.000757   0.000373   0.000031  -0.000003   0.000001   0.000004
    33  Cl  -0.004747   0.004359   0.002130   0.000034   0.000042  -0.000216
    34  H   -0.122907   0.602259  -0.069100  -0.011879  -0.014497   0.011999
    35  H    0.879806  -0.200644  -0.111688  -0.005000   0.001890   0.001950
    36  O   -0.049037   0.000822   0.065078   0.001916   0.002057  -0.015168
    37  H   -0.090866   0.021775  -0.013021   0.000833  -0.000366  -0.001749
    38  H   -0.011006   0.002245  -0.000065   0.000014  -0.000001  -0.000002
    39  H    0.039932  -0.011856  -0.001984  -0.000070  -0.000019   0.000036
    40  H   -0.051884   0.015139   0.004094  -0.000006   0.000044   0.000015
               7          8          9         10         11         12
     1  C    0.859198  -0.115998   0.042018  -0.065223  -4.741099  -0.047513
     2  C   -0.793200  -0.011720   0.096570  -0.041590   1.074564   0.062388
     3  C   -0.415003   0.035496  -0.038533   0.017758   0.482022   0.005348
     4  H   -0.007210  -0.003951  -0.001705  -0.000202   0.033758   0.000856
     5  H   -0.011328   0.005148   0.003333  -0.004051   0.003582   0.000194
     6  H   -0.009910  -0.003554   0.003872   0.006269  -0.038899   0.001557
     7  C    6.572541   0.305992   0.339327   0.412947  -0.695550  -0.010702
     8  H    0.305992   0.648913  -0.062081  -0.027618   0.094964   0.002846
     9  H    0.339327  -0.062081   0.537135  -0.025470  -0.069710   0.000210
    10  H    0.412947  -0.027618  -0.025470   0.503911   0.010281   0.000729
    11  C   -0.695550   0.094964  -0.069710   0.010281   9.161704   0.311868
    12  O   -0.010702   0.002846   0.000210   0.000729   0.311868   7.845534
    13  N    0.034126   0.028458  -0.043125   0.028065   0.520105  -0.060197
    14  H    0.019539   0.002396  -0.001868   0.001557  -0.072945   0.006735
    15  H   -0.002519  -0.020744   0.008401  -0.005750   0.006416  -0.011856
    16  Cu   0.038060   0.064412   0.006818  -0.003859  -0.564707   0.288356
    17  H    0.001135   0.000251  -0.000287   0.000012   0.010107   0.000163
    18  H    0.000010  -0.000071   0.000010   0.000002  -0.000517  -0.000184
    19  H    0.000014  -0.000015   0.000006  -0.000001  -0.000294  -0.000111
    20  C    0.000418  -0.000704   0.000132  -0.000025  -0.010616  -0.004078
    21  C   -0.000515   0.002825  -0.001011   0.000088   0.029447   0.014858
    22  H   -0.000087   0.000066  -0.000004  -0.000002   0.001501   0.000058
    23  C    0.000093   0.000550  -0.000111   0.000052  -0.013563   0.002879
    24  H    0.000472  -0.000560   0.000124  -0.000039  -0.000345  -0.000613
    25  O   -0.000132   0.000080  -0.000009  -0.000001   0.003633   0.000162
    26  C    0.005276  -0.012643   0.002785  -0.000333   0.009392  -0.061404
    27  H    0.000006   0.000007  -0.000004   0.000000  -0.000541   0.000086
    28  N    0.019041  -0.009443   0.001025   0.000341  -0.124793   0.008225
    29  C   -0.002599  -0.006526   0.002219  -0.000275  -0.073995   0.003794
    30  O    0.002436   0.000627  -0.000326   0.000090  -0.042300  -0.014667
    31  H   -0.000217  -0.000034   0.000046  -0.000008   0.001990   0.000365
    32  H    0.000022   0.000024  -0.000006   0.000004  -0.000934   0.000102
    33  Cl  -0.044612   0.005641   0.001845   0.000676   0.180029  -0.030397
    34  H   -0.069524  -0.018572   0.014282  -0.001773  -0.057694  -0.000377
    35  H    0.037217   0.004323   0.002546  -0.007270  -0.178566  -0.021357
    36  O   -0.051613  -0.006303   0.007458   0.001522   0.358712  -0.104639
    37  H   -0.005625   0.001723  -0.001107  -0.000012   0.086951  -0.008127
    38  H   -0.000507  -0.000205   0.000044  -0.000003   0.004547  -0.001062
    39  H    0.005789  -0.002509   0.000502  -0.000094  -0.026128   0.001295
    40  H   -0.004942   0.003719  -0.000770   0.000174   0.020749  -0.000170
              13         14         15         16         17         18
     1  C   -1.906565  -0.098731   0.188893  -0.231332  -0.019756   0.002705
     2  C    0.571593   0.048323  -0.049817   0.220002   0.000180  -0.000558
     3  C    0.212057   0.009421  -0.050439  -0.071512   0.000320   0.000040
     4  H   -0.000514  -0.000934   0.000656   0.000276   0.000270  -0.000005
     5  H   -0.003057  -0.000303   0.001080  -0.002053   0.000027  -0.000002
     6  H    0.006921   0.000690  -0.000686   0.001035  -0.000072   0.000002
     7  C    0.034126   0.019539  -0.002519   0.038060   0.001135   0.000010
     8  H    0.028458   0.002396  -0.020744   0.064412   0.000251  -0.000071
     9  H   -0.043125  -0.001868   0.008401   0.006818  -0.000287   0.000010
    10  H    0.028065   0.001557  -0.005750  -0.003859   0.000012   0.000002
    11  C    0.520105  -0.072945   0.006416  -0.564707   0.010107  -0.000517
    12  O   -0.060197   0.006735  -0.011856   0.288356   0.000163  -0.000184
    13  N    7.136257   0.406399   0.278621  -0.245020   0.008757   0.001371
    14  H    0.406399   0.373473  -0.046454   0.017051   0.000607  -0.000162
    15  H    0.278621  -0.046454   0.429342  -0.132583   0.002919   0.000001
    16  Cu  -0.245020   0.017051  -0.132583  31.834135  -0.050073   0.005088
    17  H    0.008757   0.000607   0.002919  -0.050073   0.538015  -0.018854
    18  H    0.001371  -0.000162   0.000001   0.005088  -0.018854   0.570343
    19  H   -0.000428  -0.000062   0.000210  -0.011312   0.009182  -0.044060
    20  C   -0.005597  -0.002025   0.002772  -0.078583  -0.130586   0.389831
    21  C    0.027206   0.008358  -0.015705   0.424585   0.575617  -0.007944
    22  H    0.000653  -0.000341  -0.000091   0.005287   0.006703  -0.001493
    23  C    0.008654   0.003133  -0.006603   0.077434  -0.141939   0.039196
    24  H   -0.007893  -0.007589   0.004349   0.012205  -0.010068  -0.004491
    25  O    0.001349   0.000022   0.000063  -0.017713   0.002070  -0.004393
    26  C   -0.009984  -0.007743   0.045175  -1.480414   0.080494  -0.039613
    27  H   -0.000083   0.000096  -0.000142   0.004583  -0.014446  -0.019698
    28  N   -0.014069   0.008021   0.008904  -0.381469  -0.021611  -0.001184
    29  C   -0.054995  -0.005192   0.019946  -0.070774  -0.050160  -0.047516
    30  O    0.018140   0.003335  -0.002111   0.212094  -0.004527   0.005075
    31  H   -0.000133  -0.000211   0.000522   0.001991   0.002114  -0.003710
    32  H    0.000453   0.000764  -0.000346  -0.001045  -0.009307   0.003805
    33  Cl   0.076270  -0.009916   0.081650  -1.039264   0.000617   0.000244
    34  H   -0.037332   0.000892  -0.002448   0.032623  -0.000762  -0.000002
    35  H   -0.162585  -0.019220   0.022440   0.011334  -0.005165   0.000306
    36  O    0.013257   0.000902  -0.002309  -0.031840   0.000326  -0.000017
    37  H   -0.002803  -0.001949   0.001490   0.000963   0.000087  -0.000042
    38  H    0.001198   0.000031   0.001169  -0.065309   0.024262  -0.008161
    39  H   -0.021598   0.000085   0.005664   0.074259  -0.002415  -0.000215
    40  H    0.022215   0.005719  -0.018269   0.095941  -0.004854   0.001772
              19         20         21         22         23         24
     1  C    0.000274   0.014555  -0.060131  -0.000438   0.018808   0.013224
     2  C   -0.000002  -0.003527   0.003344   0.000070   0.001080  -0.005773
     3  C   -0.000027  -0.000753   0.002525   0.000054   0.001029  -0.001014
     4  H    0.000000  -0.000024  -0.000178  -0.000004  -0.000018   0.000017
     5  H    0.000000  -0.000019   0.000060   0.000002   0.000012  -0.000018
     6  H   -0.000001  -0.000009   0.000004   0.000000   0.000046  -0.000015
     7  C    0.000014   0.000418  -0.000515  -0.000087   0.000093   0.000472
     8  H   -0.000015  -0.000704   0.002825   0.000066   0.000550  -0.000560
     9  H    0.000006   0.000132  -0.001011  -0.000004  -0.000111   0.000124
    10  H   -0.000001  -0.000025   0.000088  -0.000002   0.000052  -0.000039
    11  C   -0.000294  -0.010616   0.029447   0.001501  -0.013563  -0.000345
    12  O   -0.000111  -0.004078   0.014858   0.000058   0.002879  -0.000613
    13  N   -0.000428  -0.005597   0.027206   0.000653   0.008654  -0.007893
    14  H   -0.000062  -0.002025   0.008358  -0.000341   0.003133  -0.007589
    15  H    0.000210   0.002772  -0.015705  -0.000091  -0.006603   0.004349
    16  Cu  -0.011312  -0.078583   0.424585   0.005287   0.077434   0.012205
    17  H    0.009182  -0.130586   0.575617   0.006703  -0.141939  -0.010068
    18  H   -0.044060   0.389831  -0.007944  -0.001493   0.039196  -0.004491
    19  H    0.509497   0.350497   0.065784   0.007925  -0.037057  -0.002954
    20  C    0.350497   6.201256  -0.671560  -0.024871  -0.199837   0.040675
    21  C    0.065784  -0.671560  11.619461   0.121360  -0.653832  -0.123188
    22  H    0.007925  -0.024871   0.121360   0.518532   0.354280  -0.048529
    23  C   -0.037057  -0.199837  -0.653832   0.354280   6.386119   0.407567
    24  H   -0.002954   0.040675  -0.123188  -0.048529   0.407567   0.611276
    25  O   -0.004393   0.028632  -0.063783   0.000770   0.004766  -0.000288
    26  C    0.025114   0.014348  -7.930084  -0.055757   0.165136  -0.005712
    27  H   -0.030593   0.440853  -0.092005   0.001819   0.007644   0.002445
    28  N   -0.007654   0.053917   1.015719  -0.005562   0.082973  -0.006752
    29  C   -0.020235   0.401829   1.291284  -0.029564  -0.319583   0.032313
    30  O   -0.003409  -0.000317  -0.012522   0.000364   0.017648  -0.002718
    31  H    0.000880  -0.001092   0.024506  -0.000305  -0.007309   0.000544
    32  H    0.001346   0.003069  -0.044462  -0.029829   0.413501  -0.025898
    33  Cl   0.000433   0.007725   0.008875  -0.000509  -0.007177   0.001125
    34  H    0.000010   0.000333  -0.000635  -0.000018  -0.000502   0.000260
    35  H    0.000037   0.002391  -0.005885   0.000004   0.002427   0.003078
    36  O   -0.000001  -0.000141  -0.000104  -0.000005   0.000235   0.000013
    37  H    0.000009   0.000000  -0.000767   0.000008  -0.000111   0.000083
    38  H    0.013448  -0.063901  -0.098566   0.007768  -0.106555  -0.009251
    39  H   -0.000416   0.013879  -0.117802  -0.002398   0.029867   0.010085
    40  H   -0.001312  -0.023160   0.269037   0.002139   0.001353  -0.007015
              25         26         27         28         29         30
     1  C   -0.002931   0.142250   0.000317   0.134577  -0.047806  -0.011976
     2  C    0.000246  -0.024391   0.000078  -0.027862   0.018071   0.005480
     3  C    0.000021  -0.006524   0.000014  -0.004542  -0.005511  -0.000293
     4  H    0.000001   0.000489  -0.000002   0.000245  -0.000094   0.000021
     5  H    0.000000  -0.000225   0.000001  -0.000053  -0.000024  -0.000004
     6  H    0.000001  -0.000331   0.000000  -0.000403  -0.000023   0.000043
     7  C   -0.000132   0.005276   0.000006   0.019041  -0.002599   0.002436
     8  H    0.000080  -0.012643   0.000007  -0.009443  -0.006526   0.000627
     9  H   -0.000009   0.002785  -0.000004   0.001025   0.002219  -0.000326
    10  H   -0.000001  -0.000333   0.000000   0.000341  -0.000275   0.000090
    11  C    0.003633   0.009392  -0.000541  -0.124793  -0.073995  -0.042300
    12  O    0.000162  -0.061404   0.000086   0.008225   0.003794  -0.014667
    13  N    0.001349  -0.009984  -0.000083  -0.014069  -0.054995   0.018140
    14  H    0.000022  -0.007743   0.000096   0.008021  -0.005192   0.003335
    15  H    0.000063   0.045175  -0.000142   0.008904   0.019946  -0.002111
    16  Cu  -0.017713  -1.480414   0.004583  -0.381469  -0.070774   0.212094
    17  H    0.002070   0.080494  -0.014446  -0.021611  -0.050160  -0.004527
    18  H   -0.004393  -0.039613  -0.019698  -0.001184  -0.047516   0.005075
    19  H   -0.004393   0.025114  -0.030593  -0.007654  -0.020235  -0.003409
    20  C    0.028632   0.014348   0.440853   0.053917   0.401829  -0.000317
    21  C   -0.063783  -7.930084  -0.092005   1.015719   1.291284  -0.012522
    22  H    0.000770  -0.055757   0.001819  -0.005562  -0.029564   0.000364
    23  C    0.004766   0.165136   0.007644   0.082973  -0.319583   0.017648
    24  H   -0.000288  -0.005712   0.002445  -0.006752   0.032313  -0.002718
    25  O    7.740548  -0.040035   0.002920   0.002424   0.360921  -0.119721
    26  C   -0.040035  22.817759  -0.012760  -2.611133  -4.906147   0.060230
    27  H    0.002920  -0.012760   0.522579   0.007578   0.009644   0.000067
    28  N    0.002424  -2.611133   0.007578   7.414955   0.513397  -0.015025
    29  C    0.360921  -4.906147   0.009644   0.513397   8.604047   0.243946
    30  O   -0.119721   0.060230   0.000067  -0.015025   0.243946   7.897885
    31  H    0.274770  -0.128989  -0.000257  -0.001784   0.107351  -0.009759
    32  H    0.000438  -0.041040  -0.001753   0.021390   0.005944   0.000585
    33  Cl   0.003570   0.067730   0.000028   0.182922   0.133022  -0.034974
    34  H   -0.000011   0.000703  -0.000001  -0.000641   0.002086  -0.000193
    35  H   -0.000222   0.005321   0.000104  -0.001041   0.002105  -0.002289
    36  O   -0.000026   0.002519  -0.000007   0.000981  -0.003006   0.000469
    37  H   -0.000001   0.002153  -0.000014  -0.000613  -0.000574  -0.000787
    38  H   -0.017909   0.940066  -0.003885  -0.199207  -0.183132  -0.012639
    39  H   -0.005345   0.056944   0.000003   0.331470   0.018603  -0.008363
    40  H    0.002796  -0.393163   0.001304   0.382419   0.005861   0.007858
              31         32         33         34         35         36
     1  C   -0.002030  -0.000757  -0.004747  -0.122907   0.879806  -0.049037
     2  C    0.000088   0.000373   0.004359   0.602259  -0.200644   0.000822
     3  C   -0.000049   0.000031   0.002130  -0.069100  -0.111688   0.065078
     4  H   -0.000002  -0.000003   0.000034  -0.011879  -0.005000   0.001916
     5  H    0.000000   0.000001   0.000042  -0.014497   0.001890   0.002057
     6  H    0.000000   0.000004  -0.000216   0.011999   0.001950  -0.015168
     7  C   -0.000217   0.000022  -0.044612  -0.069524   0.037217  -0.051613
     8  H   -0.000034   0.000024   0.005641  -0.018572   0.004323  -0.006303
     9  H    0.000046  -0.000006   0.001845   0.014282   0.002546   0.007458
    10  H   -0.000008   0.000004   0.000676  -0.001773  -0.007270   0.001522
    11  C    0.001990  -0.000934   0.180029  -0.057694  -0.178566   0.358712
    12  O    0.000365   0.000102  -0.030397  -0.000377  -0.021357  -0.104639
    13  N   -0.000133   0.000453   0.076270  -0.037332  -0.162585   0.013257
    14  H   -0.000211   0.000764  -0.009916   0.000892  -0.019220   0.000902
    15  H    0.000522  -0.000346   0.081650  -0.002448   0.022440  -0.002309
    16  Cu   0.001991  -0.001045  -1.039264   0.032623   0.011334  -0.031840
    17  H    0.002114  -0.009307   0.000617  -0.000762  -0.005165   0.000326
    18  H   -0.003710   0.003805   0.000244  -0.000002   0.000306  -0.000017
    19  H    0.000880   0.001346   0.000433   0.000010   0.000037  -0.000001
    20  C   -0.001092   0.003069   0.007725   0.000333   0.002391  -0.000141
    21  C    0.024506  -0.044462   0.008875  -0.000635  -0.005885  -0.000104
    22  H   -0.000305  -0.029829  -0.000509  -0.000018   0.000004  -0.000005
    23  C   -0.007309   0.413501  -0.007177  -0.000502   0.002427   0.000235
    24  H    0.000544  -0.025898   0.001125   0.000260   0.003078   0.000013
    25  O    0.274770   0.000438   0.003570  -0.000011  -0.000222  -0.000026
    26  C   -0.128989  -0.041040   0.067730   0.000703   0.005321   0.002519
    27  H   -0.000257  -0.001753   0.000028  -0.000001   0.000104  -0.000007
    28  N   -0.001784   0.021390   0.182922  -0.000641  -0.001041   0.000981
    29  C    0.107351   0.005944   0.133022   0.002086   0.002105  -0.003006
    30  O   -0.009759   0.000585  -0.034974  -0.000193  -0.002289   0.000469
    31  H    0.375290  -0.000185   0.000810   0.000008   0.000071  -0.000122
    32  H   -0.000185   0.530297   0.000025  -0.000007  -0.000359   0.000008
    33  Cl   0.000810   0.000025  18.131876  -0.001666  -0.002036   0.004520
    34  H    0.000008  -0.000007  -0.001666   0.525157  -0.004535   0.001139
    35  H    0.000071  -0.000359  -0.002036  -0.004535   0.457445  -0.023609
    36  O   -0.000122   0.000008   0.004520   0.001139  -0.023609   7.733622
    37  H    0.000094  -0.000022   0.000484  -0.000664   0.007189   0.247030
    38  H    0.003605  -0.001929   0.001678  -0.000019  -0.000624  -0.000005
    39  H    0.000251  -0.000072   0.016613   0.000872   0.002941   0.000019
    40  H   -0.000599   0.002484  -0.011046  -0.000976  -0.004188   0.000028
              37         38         39         40
     1  C   -0.090866  -0.011006   0.039932  -0.051884
     2  C    0.021775   0.002245  -0.011856   0.015139
     3  C   -0.013021  -0.000065  -0.001984   0.004094
     4  H    0.000833   0.000014  -0.000070  -0.000006
     5  H   -0.000366  -0.000001  -0.000019   0.000044
     6  H   -0.001749  -0.000002   0.000036   0.000015
     7  C   -0.005625  -0.000507   0.005789  -0.004942
     8  H    0.001723  -0.000205  -0.002509   0.003719
     9  H   -0.001107   0.000044   0.000502  -0.000770
    10  H   -0.000012  -0.000003  -0.000094   0.000174
    11  C    0.086951   0.004547  -0.026128   0.020749
    12  O   -0.008127  -0.001062   0.001295  -0.000170
    13  N   -0.002803   0.001198  -0.021598   0.022215
    14  H   -0.001949   0.000031   0.000085   0.005719
    15  H    0.001490   0.001169   0.005664  -0.018269
    16  Cu   0.000963  -0.065309   0.074259   0.095941
    17  H    0.000087   0.024262  -0.002415  -0.004854
    18  H   -0.000042  -0.008161  -0.000215   0.001772
    19  H    0.000009   0.013448  -0.000416  -0.001312
    20  C    0.000000  -0.063901   0.013879  -0.023160
    21  C   -0.000767  -0.098566  -0.117802   0.269037
    22  H    0.000008   0.007768  -0.002398   0.002139
    23  C   -0.000111  -0.106555   0.029867   0.001353
    24  H    0.000083  -0.009251   0.010085  -0.007015
    25  O   -0.000001  -0.017909  -0.005345   0.002796
    26  C    0.002153   0.940066   0.056944  -0.393163
    27  H   -0.000014  -0.003885   0.000003   0.001304
    28  N   -0.000613  -0.199207   0.331470   0.382419
    29  C   -0.000574  -0.183132   0.018603   0.005861
    30  O   -0.000787  -0.012639  -0.008363   0.007858
    31  H    0.000094   0.003605   0.000251  -0.000599
    32  H   -0.000022  -0.001929  -0.000072   0.002484
    33  Cl   0.000484   0.001678   0.016613  -0.011046
    34  H   -0.000664  -0.000019   0.000872  -0.000976
    35  H    0.007189  -0.000624   0.002941  -0.004188
    36  O    0.247030  -0.000005   0.000019   0.000028
    37  H    0.391530   0.000031  -0.000043  -0.000100
    38  H    0.000031   0.448671  -0.013239  -0.004458
    39  H   -0.000043  -0.013239   0.383734  -0.055327
    40  H   -0.000100  -0.004458  -0.055327   0.463836
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.146247   0.011004   0.020282  -0.000938  -0.000320   0.001259
     2  C    0.011004   0.005177  -0.007896  -0.000529   0.000326   0.000858
     3  C    0.020282  -0.007896  -0.003949   0.000869   0.000018  -0.001294
     4  H   -0.000938  -0.000529   0.000869  -0.000062  -0.000081   0.000061
     5  H   -0.000320   0.000326   0.000018  -0.000081   0.000079   0.000087
     6  H    0.001259   0.000858  -0.001294   0.000061   0.000087  -0.000155
     7  C   -0.019527   0.004164   0.006387  -0.000311  -0.000625   0.000187
     8  H   -0.000142   0.000048   0.000135   0.000010  -0.000042   0.000010
     9  H   -0.003151   0.000860   0.000779  -0.000040  -0.000021   0.000132
    10  H    0.000969  -0.000380  -0.000250  -0.000001  -0.000046  -0.000034
    11  C    0.149301  -0.018366  -0.013873   0.001034   0.000730  -0.001247
    12  O    0.003630  -0.003270   0.000543  -0.000024  -0.000031  -0.000034
    13  N    0.013751  -0.000170  -0.005268   0.000202   0.000071  -0.000217
    14  H   -0.004201   0.000672   0.000282  -0.000039  -0.000010   0.000033
    15  H   -0.001055  -0.000424   0.000428  -0.000059  -0.000030   0.000038
    16  Cu  -0.020839   0.007491   0.002733  -0.000042  -0.000012   0.000369
    17  H    0.001486  -0.000109  -0.000039   0.000004   0.000000  -0.000004
    18  H   -0.000176   0.000015   0.000001  -0.000001   0.000000   0.000001
    19  H    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000510   0.000056  -0.000008   0.000000   0.000000   0.000001
    21  C   -0.006276   0.000615   0.000036  -0.000015   0.000000   0.000014
    22  H    0.000011   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C    0.000627  -0.000011   0.000015   0.000002   0.000000  -0.000001
    24  H    0.000553  -0.000094  -0.000001   0.000000   0.000000  -0.000001
    25  O   -0.000054   0.000006  -0.000001   0.000000   0.000000   0.000000
    26  C    0.012579  -0.001065  -0.000171   0.000025   0.000002  -0.000026
    27  H   -0.000059   0.000001   0.000001   0.000000   0.000000   0.000000
    28  N   -0.008407   0.000907   0.000398  -0.000041  -0.000005   0.000035
    29  C   -0.008734   0.000360   0.000118  -0.000020  -0.000003   0.000020
    30  O   -0.002456   0.000553  -0.000053   0.000001   0.000001   0.000008
    31  H   -0.000092   0.000002   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000093   0.000016  -0.000001   0.000000   0.000000   0.000000
    33  Cl  -0.001215  -0.000180  -0.000209  -0.000008   0.000011  -0.000006
    34  H   -0.003031   0.002452  -0.000264   0.000014   0.000029   0.000031
    35  H   -0.003475   0.001306   0.000678  -0.000064   0.000036   0.000102
    36  O    0.000470  -0.001597   0.000111  -0.000019  -0.000037  -0.000021
    37  H    0.004086  -0.000599  -0.000025   0.000030   0.000017  -0.000042
    38  H    0.000272  -0.000031  -0.000003   0.000000   0.000000   0.000000
    39  H    0.001239  -0.000179   0.000012   0.000002   0.000000  -0.000001
    40  H   -0.001348   0.000338  -0.000023  -0.000002   0.000002   0.000002
               7          8          9         10         11         12
     1  C   -0.019527  -0.000142  -0.003151   0.000969   0.149301   0.003630
     2  C    0.004164   0.000048   0.000860  -0.000380  -0.018366  -0.003270
     3  C    0.006387   0.000135   0.000779  -0.000250  -0.013873   0.000543
     4  H   -0.000311   0.000010  -0.000040  -0.000001   0.001034  -0.000024
     5  H   -0.000625  -0.000042  -0.000021  -0.000046   0.000730  -0.000031
     6  H    0.000187   0.000010   0.000132  -0.000034  -0.001247  -0.000034
     7  C   -0.008887   0.000188  -0.000918   0.000007   0.019730   0.000025
     8  H    0.000188  -0.000367  -0.000018   0.000146  -0.000450  -0.000010
     9  H   -0.000918  -0.000018  -0.000289   0.000044   0.002925  -0.000024
    10  H    0.000007   0.000146   0.000044  -0.000171  -0.000304  -0.000006
    11  C    0.019730  -0.000450   0.002925  -0.000304  -0.144326   0.005225
    12  O    0.000025  -0.000010  -0.000024  -0.000006   0.005225   0.078071
    13  N    0.005382   0.000980   0.000596  -0.000336  -0.033181  -0.020502
    14  H   -0.000490   0.000041  -0.000034   0.000007   0.003284  -0.000243
    15  H   -0.001501  -0.000159  -0.000041  -0.000105   0.005056  -0.000512
    16  Cu  -0.000903  -0.001260  -0.000770   0.000559   0.012542  -0.019866
    17  H    0.000053   0.000005   0.000005  -0.000002  -0.001352   0.000068
    18  H   -0.000006   0.000001   0.000000   0.000000   0.000173  -0.000065
    19  H    0.000000   0.000000   0.000000   0.000000  -0.000009  -0.000003
    20  C   -0.000017  -0.000002   0.000000  -0.000001   0.000289  -0.000344
    21  C   -0.000149   0.000029  -0.000016  -0.000003   0.004625  -0.001116
    22  H    0.000000   0.000000   0.000000   0.000000  -0.000010   0.000005
    23  C    0.000041  -0.000010  -0.000001   0.000003  -0.000597   0.000247
    24  H    0.000011  -0.000006   0.000001   0.000000  -0.000213   0.000045
    25  O   -0.000001   0.000001   0.000000   0.000000   0.000035  -0.000140
    26  C    0.000415  -0.000049   0.000045   0.000000  -0.011780   0.001692
    27  H   -0.000001   0.000000   0.000000   0.000000   0.000063   0.000000
    28  N   -0.001126   0.000150  -0.000085  -0.000015   0.012200   0.002534
    29  C   -0.000711   0.000009  -0.000035  -0.000014   0.011464  -0.001543
    30  O   -0.000015   0.000023  -0.000013  -0.000001  -0.000037  -0.008622
    31  H   -0.000010   0.000001   0.000000   0.000000   0.000158  -0.000085
    32  H    0.000000   0.000000   0.000000   0.000000   0.000010  -0.000011
    33  Cl  -0.000893   0.000713   0.000110  -0.000152   0.003912  -0.002680
    34  H   -0.000774  -0.000102  -0.000069   0.000080   0.001318  -0.000105
    35  H   -0.000685  -0.000086  -0.000076   0.000067   0.003030   0.000007
    36  O   -0.000039   0.000048  -0.000053  -0.000022   0.000770   0.000420
    37  H    0.000487  -0.000025   0.000057   0.000010  -0.004237   0.000620
    38  H    0.000001   0.000001   0.000001  -0.000001  -0.000151  -0.000004
    39  H    0.000116  -0.000064   0.000002   0.000007  -0.001006   0.000290
    40  H   -0.000033   0.000061  -0.000002  -0.000003   0.000235  -0.000351
              13         14         15         16         17         18
     1  C    0.013751  -0.004201  -0.001055  -0.020839   0.001486  -0.000176
     2  C   -0.000170   0.000672  -0.000424   0.007491  -0.000109   0.000015
     3  C   -0.005268   0.000282   0.000428   0.002733  -0.000039   0.000001
     4  H    0.000202  -0.000039  -0.000059  -0.000042   0.000004  -0.000001
     5  H    0.000071  -0.000010  -0.000030  -0.000012   0.000000   0.000000
     6  H   -0.000217   0.000033   0.000038   0.000369  -0.000004   0.000001
     7  C    0.005382  -0.000490  -0.001501  -0.000903   0.000053  -0.000006
     8  H    0.000980   0.000041  -0.000159  -0.001260   0.000005   0.000001
     9  H    0.000596  -0.000034  -0.000041  -0.000770   0.000005   0.000000
    10  H   -0.000336   0.000007  -0.000105   0.000559  -0.000002   0.000000
    11  C   -0.033181   0.003284   0.005056   0.012542  -0.001352   0.000173
    12  O   -0.020502  -0.000243  -0.000512  -0.019866   0.000068  -0.000065
    13  N    0.116917   0.001003  -0.000731  -0.002802  -0.000764   0.000089
    14  H    0.001003  -0.002435  -0.000150   0.001626   0.000085  -0.000006
    15  H   -0.000731  -0.000150  -0.002896  -0.000460   0.000028  -0.000007
    16  Cu  -0.002802   0.001626  -0.000460   0.811293  -0.000471  -0.000083
    17  H   -0.000764   0.000085   0.000028  -0.000471  -0.000069   0.000054
    18  H    0.000089  -0.000006  -0.000007  -0.000083   0.000054  -0.000168
    19  H    0.000015   0.000002   0.000004  -0.000165  -0.000001   0.000095
    20  C    0.000701  -0.000016   0.000034  -0.001065  -0.000365   0.000466
    21  C    0.001609  -0.000117  -0.000383   0.020276   0.000499  -0.000258
    22  H    0.000001   0.000002   0.000000  -0.000131   0.000026  -0.000020
    23  C   -0.000603   0.000109   0.000009   0.000137   0.000110  -0.000013
    24  H   -0.000420  -0.000032   0.000042  -0.000122  -0.000076  -0.000007
    25  O    0.000051   0.000010   0.000001  -0.001507  -0.000032   0.000063
    26  C    0.000132   0.000090   0.001131  -0.039072  -0.000679   0.000464
    27  H    0.000017  -0.000005  -0.000003   0.000203   0.000037  -0.000024
    28  N   -0.012036  -0.001177  -0.001549   0.031159   0.001385  -0.000381
    29  C    0.002434  -0.000570  -0.000689   0.018356   0.000566  -0.000462
    30  O    0.004527   0.000226   0.000040  -0.024880  -0.000163   0.000192
    31  H    0.000036  -0.000005  -0.000007  -0.000142  -0.000006  -0.000027
    32  H    0.000042   0.000016  -0.000002   0.000109  -0.000022   0.000031
    33  Cl  -0.000717  -0.000236   0.000267   0.018896   0.000003   0.000001
    34  H    0.001246  -0.000009   0.000028  -0.001005   0.000006   0.000002
    35  H    0.001648  -0.000191   0.000163  -0.003034   0.000057   0.000002
    36  O   -0.001270  -0.000053  -0.000098  -0.000650   0.000001  -0.000003
    37  H   -0.000441   0.000021   0.000062  -0.000263  -0.000015   0.000001
    38  H   -0.000106  -0.000006  -0.000001  -0.000930  -0.000049  -0.000024
    39  H   -0.000663   0.000095   0.000144  -0.005796  -0.000034   0.000019
    40  H    0.001175   0.000089   0.000028  -0.000247  -0.000134   0.000033
              19         20         21         22         23         24
     1  C    0.000005  -0.000510  -0.006276   0.000011   0.000627   0.000553
     2  C    0.000000   0.000056   0.000615   0.000000  -0.000011  -0.000094
     3  C    0.000000  -0.000008   0.000036   0.000000   0.000015  -0.000001
     4  H    0.000000   0.000000  -0.000015   0.000000   0.000002   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000001   0.000014   0.000000  -0.000001  -0.000001
     7  C    0.000000  -0.000017  -0.000149   0.000000   0.000041   0.000011
     8  H    0.000000  -0.000002   0.000029   0.000000  -0.000010  -0.000006
     9  H    0.000000   0.000000  -0.000016   0.000000  -0.000001   0.000001
    10  H    0.000000  -0.000001  -0.000003   0.000000   0.000003   0.000000
    11  C   -0.000009   0.000289   0.004625  -0.000010  -0.000597  -0.000213
    12  O   -0.000003  -0.000344  -0.001116   0.000005   0.000247   0.000045
    13  N    0.000015   0.000701   0.001609   0.000001  -0.000603  -0.000420
    14  H    0.000002  -0.000016  -0.000117   0.000002   0.000109  -0.000032
    15  H    0.000004   0.000034  -0.000383   0.000000   0.000009   0.000042
    16  Cu  -0.000165  -0.001065   0.020276  -0.000131   0.000137  -0.000122
    17  H   -0.000001  -0.000365   0.000499   0.000026   0.000110  -0.000076
    18  H    0.000095   0.000466  -0.000258  -0.000020  -0.000013  -0.000007
    19  H    0.000001   0.000372  -0.000403  -0.000004  -0.000107  -0.000006
    20  C    0.000372   0.004224   0.000553  -0.000084  -0.001725  -0.000308
    21  C   -0.000403   0.000553  -0.016543   0.000324   0.000698  -0.000123
    22  H   -0.000004  -0.000084   0.000324  -0.000057   0.000243   0.000062
    23  C   -0.000107  -0.001725   0.000698   0.000243  -0.001980  -0.000175
    24  H   -0.000006  -0.000308  -0.000123   0.000062  -0.000175   0.000133
    25  O    0.000030   0.000884  -0.000088   0.000004  -0.000258  -0.000029
    26  C   -0.000160  -0.004818   0.025718  -0.000652   0.000345   0.000662
    27  H   -0.000020  -0.000070  -0.000148   0.000023  -0.000144   0.000005
    28  N    0.000050  -0.002040  -0.017288   0.000223   0.001546   0.000090
    29  C    0.000215   0.001517  -0.012521   0.000064   0.002698   0.000268
    30  O    0.000015   0.000805   0.002062   0.000005  -0.000767  -0.000199
    31  H    0.000022   0.000167  -0.000204  -0.000002   0.000045   0.000001
    32  H    0.000024   0.000535  -0.000438  -0.000004  -0.000289  -0.000165
    33  Cl   0.000010   0.000163  -0.001303  -0.000006  -0.000035   0.000043
    34  H    0.000000   0.000006   0.000068   0.000000  -0.000019  -0.000003
    35  H   -0.000002   0.000030  -0.000007  -0.000003  -0.000071   0.000042
    36  O    0.000000  -0.000013  -0.000017   0.000000   0.000008   0.000001
    37  H    0.000000  -0.000003   0.000044   0.000000  -0.000005  -0.000001
    38  H   -0.000047  -0.000933   0.000510   0.000029   0.000582   0.000073
    39  H   -0.000022  -0.000184   0.001110   0.000021  -0.000305  -0.000021
    40  H    0.000005   0.000599   0.000891  -0.000056   0.000006  -0.000211
              25         26         27         28         29         30
     1  C   -0.000054   0.012579  -0.000059  -0.008407  -0.008734  -0.002456
     2  C    0.000006  -0.001065   0.000001   0.000907   0.000360   0.000553
     3  C   -0.000001  -0.000171   0.000001   0.000398   0.000118  -0.000053
     4  H    0.000000   0.000025   0.000000  -0.000041  -0.000020   0.000001
     5  H    0.000000   0.000002   0.000000  -0.000005  -0.000003   0.000001
     6  H    0.000000  -0.000026   0.000000   0.000035   0.000020   0.000008
     7  C   -0.000001   0.000415  -0.000001  -0.001126  -0.000711  -0.000015
     8  H    0.000001  -0.000049   0.000000   0.000150   0.000009   0.000023
     9  H    0.000000   0.000045   0.000000  -0.000085  -0.000035  -0.000013
    10  H    0.000000   0.000000   0.000000  -0.000015  -0.000014  -0.000001
    11  C    0.000035  -0.011780   0.000063   0.012200   0.011464  -0.000037
    12  O   -0.000140   0.001692   0.000000   0.002534  -0.001543  -0.008622
    13  N    0.000051   0.000132   0.000017  -0.012036   0.002434   0.004527
    14  H    0.000010   0.000090  -0.000005  -0.001177  -0.000570   0.000226
    15  H    0.000001   0.001131  -0.000003  -0.001549  -0.000689   0.000040
    16  Cu  -0.001507  -0.039072   0.000203   0.031159   0.018356  -0.024880
    17  H   -0.000032  -0.000679   0.000037   0.001385   0.000566  -0.000163
    18  H    0.000063   0.000464  -0.000024  -0.000381  -0.000462   0.000192
    19  H    0.000030  -0.000160  -0.000020   0.000050   0.000215   0.000015
    20  C    0.000884  -0.004818  -0.000070  -0.002040   0.001517   0.000805
    21  C   -0.000088   0.025718  -0.000148  -0.017288  -0.012521   0.002062
    22  H    0.000004  -0.000652   0.000023   0.000223   0.000064   0.000005
    23  C   -0.000258   0.000345  -0.000144   0.001546   0.002698  -0.000767
    24  H   -0.000029   0.000662   0.000005   0.000090   0.000268  -0.000199
    25  O    0.002383  -0.001508  -0.000009  -0.000715   0.000366   0.000714
    26  C   -0.001508  -0.052883   0.000508   0.023711   0.039645  -0.003763
    27  H   -0.000009   0.000508  -0.000055  -0.000142  -0.000146  -0.000016
    28  N   -0.000715   0.023711  -0.000142   0.093206  -0.019366  -0.016188
    29  C    0.000366   0.039645  -0.000146  -0.019366  -0.035558   0.003286
    30  O    0.000714  -0.003763  -0.000016  -0.016188   0.003286   0.070019
    31  H    0.000333   0.001333  -0.000002  -0.000270  -0.001336   0.000361
    32  H    0.000010   0.000167  -0.000053  -0.000185   0.000043   0.000033
    33  Cl   0.000066   0.003621  -0.000004  -0.009627  -0.000574   0.002063
    34  H    0.000001  -0.000069   0.000000   0.000089   0.000041   0.000023
    35  H    0.000001   0.000096  -0.000002   0.000049   0.000133  -0.000011
    36  O   -0.000001  -0.000005   0.000000   0.000008  -0.000069  -0.000140
    37  H   -0.000004  -0.000164   0.000001   0.000117   0.000180  -0.000108
    38  H   -0.000249   0.001075   0.000033   0.000744  -0.000330  -0.000288
    39  H   -0.000030  -0.002377   0.000000   0.004443   0.002207  -0.000723
    40  H    0.000083  -0.001400   0.000013  -0.001914   0.000794   0.000990
              31         32         33         34         35         36
     1  C   -0.000092  -0.000093  -0.001215  -0.003031  -0.003475   0.000470
     2  C    0.000002   0.000016  -0.000180   0.002452   0.001306  -0.001597
     3  C    0.000000  -0.000001  -0.000209  -0.000264   0.000678   0.000111
     4  H    0.000000   0.000000  -0.000008   0.000014  -0.000064  -0.000019
     5  H    0.000000   0.000000   0.000011   0.000029   0.000036  -0.000037
     6  H    0.000000   0.000000  -0.000006   0.000031   0.000102  -0.000021
     7  C   -0.000010   0.000000  -0.000893  -0.000774  -0.000685  -0.000039
     8  H    0.000001   0.000000   0.000713  -0.000102  -0.000086   0.000048
     9  H    0.000000   0.000000   0.000110  -0.000069  -0.000076  -0.000053
    10  H    0.000000   0.000000  -0.000152   0.000080   0.000067  -0.000022
    11  C    0.000158   0.000010   0.003912   0.001318   0.003030   0.000770
    12  O   -0.000085  -0.000011  -0.002680  -0.000105   0.000007   0.000420
    13  N    0.000036   0.000042  -0.000717   0.001246   0.001648  -0.001270
    14  H   -0.000005   0.000016  -0.000236  -0.000009  -0.000191  -0.000053
    15  H   -0.000007  -0.000002   0.000267   0.000028   0.000163  -0.000098
    16  Cu  -0.000142   0.000109   0.018896  -0.001005  -0.003034  -0.000650
    17  H   -0.000006  -0.000022   0.000003   0.000006   0.000057   0.000001
    18  H   -0.000027   0.000031   0.000001   0.000002   0.000002  -0.000003
    19  H    0.000022   0.000024   0.000010   0.000000  -0.000002   0.000000
    20  C    0.000167   0.000535   0.000163   0.000006   0.000030  -0.000013
    21  C   -0.000204  -0.000438  -0.001303   0.000068  -0.000007  -0.000017
    22  H   -0.000002  -0.000004  -0.000006   0.000000  -0.000003   0.000000
    23  C    0.000045  -0.000289  -0.000035  -0.000019  -0.000071   0.000008
    24  H    0.000001  -0.000165   0.000043  -0.000003   0.000042   0.000001
    25  O    0.000333   0.000010   0.000066   0.000001   0.000001  -0.000001
    26  C    0.001333   0.000167   0.003621  -0.000069   0.000096  -0.000005
    27  H   -0.000002  -0.000053  -0.000004   0.000000  -0.000002   0.000000
    28  N   -0.000270  -0.000185  -0.009627   0.000089   0.000049   0.000008
    29  C   -0.001336   0.000043  -0.000574   0.000041   0.000133  -0.000069
    30  O    0.000361   0.000033   0.002063   0.000023  -0.000011  -0.000140
    31  H   -0.000334   0.000006   0.000038   0.000001   0.000005  -0.000004
    32  H    0.000006   0.000294  -0.000002   0.000001  -0.000003   0.000000
    33  Cl   0.000038  -0.000002  -0.011850   0.000161   0.000194  -0.000142
    34  H    0.000001   0.000001   0.000161  -0.000137  -0.000101  -0.000027
    35  H    0.000005  -0.000003   0.000194  -0.000101  -0.000314  -0.000015
    36  O   -0.000004   0.000000  -0.000142  -0.000027  -0.000015   0.002494
    37  H    0.000004   0.000000   0.000063  -0.000005   0.000008   0.000701
    38  H   -0.000061  -0.000026   0.000055   0.000001   0.000010  -0.000001
    39  H    0.000023  -0.000018   0.001368  -0.000024  -0.000014   0.000009
    40  H    0.000019   0.000085  -0.000323   0.000031  -0.000023  -0.000008
              37         38         39         40
     1  C    0.004086   0.000272   0.001239  -0.001348
     2  C   -0.000599  -0.000031  -0.000179   0.000338
     3  C   -0.000025  -0.000003   0.000012  -0.000023
     4  H    0.000030   0.000000   0.000002  -0.000002
     5  H    0.000017   0.000000   0.000000   0.000002
     6  H   -0.000042   0.000000  -0.000001   0.000002
     7  C    0.000487   0.000001   0.000116  -0.000033
     8  H   -0.000025   0.000001  -0.000064   0.000061
     9  H    0.000057   0.000001   0.000002  -0.000002
    10  H    0.000010  -0.000001   0.000007  -0.000003
    11  C   -0.004237  -0.000151  -0.001006   0.000235
    12  O    0.000620  -0.000004   0.000290  -0.000351
    13  N   -0.000441  -0.000106  -0.000663   0.001175
    14  H    0.000021  -0.000006   0.000095   0.000089
    15  H    0.000062  -0.000001   0.000144   0.000028
    16  Cu  -0.000263  -0.000930  -0.005796  -0.000247
    17  H   -0.000015  -0.000049  -0.000034  -0.000134
    18  H    0.000001  -0.000024   0.000019   0.000033
    19  H    0.000000  -0.000047  -0.000022   0.000005
    20  C   -0.000003  -0.000933  -0.000184   0.000599
    21  C    0.000044   0.000510   0.001110   0.000891
    22  H    0.000000   0.000029   0.000021  -0.000056
    23  C   -0.000005   0.000582  -0.000305   0.000006
    24  H   -0.000001   0.000073  -0.000021  -0.000211
    25  O   -0.000004  -0.000249  -0.000030   0.000083
    26  C   -0.000164   0.001075  -0.002377  -0.001400
    27  H    0.000001   0.000033   0.000000   0.000013
    28  N    0.000117   0.000744   0.004443  -0.001914
    29  C    0.000180  -0.000330   0.002207   0.000794
    30  O   -0.000108  -0.000288  -0.000723   0.000990
    31  H    0.000004  -0.000061   0.000023   0.000019
    32  H    0.000000  -0.000026  -0.000018   0.000085
    33  Cl   0.000063   0.000055   0.001368  -0.000323
    34  H   -0.000005   0.000001  -0.000024   0.000031
    35  H    0.000008   0.000010  -0.000014  -0.000023
    36  O    0.000701  -0.000001   0.000009  -0.000008
    37  H   -0.000608   0.000000  -0.000006   0.000002
    38  H    0.000000   0.002090   0.000047  -0.000361
    39  H   -0.000006   0.000047  -0.003883   0.000276
    40  H    0.000002  -0.000361   0.000276  -0.002037
 Mulliken charges and spin densities:
               1          2
     1  C   -1.035820  -0.010821
     2  C    0.469788   0.002327
     3  C   -0.759972   0.000499
     4  H    0.151815  -0.000044
     5  H    0.167403   0.000146
     6  H    0.175659   0.000165
     7  C   -0.527863  -0.000427
     8  H    0.094789  -0.000191
     9  H    0.175415  -0.000100
    10  H    0.199119   0.000050
    11  C    0.306878   0.006966
    12  O   -0.181154   0.033829
    13  N    0.173854   0.072398
    14  H    0.358097  -0.002329
    15  H    0.258190  -0.003363
    16  Cu   0.050328   0.799234
    17  H    0.220645   0.000090
    18  H    0.183090  -0.000031
    19  H    0.179670  -0.000085
    20  C   -0.745689  -0.001105
    21  C    0.395735   0.002266
    22  H    0.170445   0.000015
    23  C   -0.532284   0.000353
    24  H    0.130871  -0.000180
    25  O   -0.153294   0.000415
    26  C   -0.675458  -0.007189
    27  H    0.174016   0.000001
    28  N    0.244316   0.080486
    29  C    0.051350   0.002104
    30  O   -0.177473   0.027503
    31  H    0.361494  -0.000035
    32  H    0.173282   0.000112
    33  Cl  -0.728416   0.001598
    34  H    0.224115  -0.000117
    35  H    0.311359  -0.000510
    36  O   -0.154681   0.000735
    37  H    0.366930  -0.000043
    38  H    0.352861   0.001921
    39  H    0.277049  -0.003923
    40  H    0.273543  -0.002720
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.724461  -0.011331
     2  C    0.693903   0.002210
     3  C   -0.265095   0.000766
     7  C   -0.058540  -0.000667
    11  C    0.306878   0.006966
    12  O   -0.181154   0.033829
    13  N    0.790141   0.066706
    16  Cu   0.050328   0.799234
    20  C   -0.208913  -0.001220
    21  C    0.616380   0.002357
    23  C   -0.057687   0.000299
    25  O    0.208200   0.000380
    26  C   -0.322597  -0.005268
    28  N    0.794908   0.073843
    29  C    0.051350   0.002104
    30  O   -0.177473   0.027503
    33  Cl  -0.728416   0.001598
    36  O    0.212249   0.000692
 APT charges:
               1
     1  C    0.215975
     2  C    0.199766
     3  C    0.049269
     4  H   -0.023162
     5  H   -0.017723
     6  H    0.010673
     7  C    0.014290
     8  H   -0.005979
     9  H   -0.010571
    10  H   -0.005075
    11  C    1.609679
    12  O   -1.209396
    13  N   -0.730136
    14  H    0.236195
    15  H    0.261012
    16  Cu   1.945198
    17  H   -0.055519
    18  H   -0.011427
    19  H   -0.010745
    20  C    0.054917
    21  C    0.195656
    22  H   -0.011579
    23  C    0.047763
    24  H   -0.031212
    25  O   -0.969525
    26  C    0.204205
    27  H   -0.010051
    28  N   -0.720757
    29  C    1.625923
    30  O   -1.218032
    31  H    0.435798
    32  H   -0.010315
    33  Cl  -1.016628
    34  H   -0.054270
    35  H    0.025557
    36  O   -0.965150
    37  H    0.433985
    38  H    0.000975
    39  H    0.258133
    40  H    0.262281
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.241532
     2  C    0.145496
     3  C    0.019058
     7  C   -0.007334
    11  C    1.609679
    12  O   -1.209396
    13  N   -0.232929
    16  Cu   1.945198
    20  C    0.022694
    21  C    0.140137
    23  C   -0.005343
    25  O   -0.533727
    26  C    0.205180
    28  N   -0.200343
    29  C    1.625923
    30  O   -1.218032
    33  Cl  -1.016628
    36  O   -0.531165
 Electronic spatial extent (au):  <R**2>=           6764.7838
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.3884    Y=            -11.6548    Z=              0.2743  Tot=             12.1405
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -72.8763   YY=           -134.9884   ZZ=            -99.0753
   XY=             11.4822   XZ=             -3.4346   YZ=             13.6937
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.4370   YY=            -32.6751   ZZ=              3.2380
   XY=             11.4822   XZ=             -3.4346   YZ=             13.6937
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             22.2081  YYY=            -73.7341  ZZZ=             48.9872  XYY=             34.9401
  XXY=             -6.1322  XXZ=             12.4493  XZZ=              5.5318  YZZ=              1.9284
  YYZ=             26.3716  XYZ=              2.5817
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5736.9204 YYYY=          -1757.9809 ZZZZ=           -775.5109 XXXY=             63.1644
 XXXZ=             38.9102 YYYX=             89.8161 YYYZ=            105.4426 ZZZX=            -55.5280
 ZZZY=             64.6803 XXYY=          -1222.2447 XXZZ=           -997.4337 YYZZ=           -433.2238
 XXYZ=             81.3023 YYXZ=             16.2596 ZZXY=             63.6023
 N-N= 2.171587171378D+03 E-N=-1.121705570714D+04  KE= 2.900854590543D+03
  Exact polarizability: 236.803   3.098 208.571   0.444   3.189 203.907
 Approx polarizability: 199.296   3.812 184.613  -1.339   2.330 183.584
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00213      -2.39390      -0.85420      -0.79852
     2  C(13)              0.00080       0.89778       0.32035       0.29947
     3  C(13)              0.00057       0.64088       0.22868       0.21377
     4  H(1)               0.00001       0.03505       0.01251       0.01169
     5  H(1)               0.00005       0.23583       0.08415       0.07866
     6  H(1)              -0.00001      -0.02740      -0.00978      -0.00914
     7  C(13)             -0.00002      -0.01900      -0.00678      -0.00634
     8  H(1)               0.00000       0.00908       0.00324       0.00303
     9  H(1)               0.00000      -0.00626      -0.00223      -0.00209
    10  H(1)               0.00001       0.04161       0.01485       0.01388
    11  C(13)             -0.00267      -3.00622      -1.07269      -1.00277
    12  O(17)              0.05579     -33.82108     -12.06820     -11.28150
    13  N(14)              0.06676      21.57016       7.69677       7.19503
    14  H(1)              -0.00120      -5.34469      -1.90712      -1.78280
    15  H(1)              -0.00139      -6.19743      -2.21140      -2.06724
    16  Cu(63)            -0.28105    -333.35218    -118.94834    -111.19432
    17  H(1)              -0.00002      -0.10814      -0.03859      -0.03607
    18  H(1)               0.00000      -0.00112      -0.00040      -0.00037
    19  H(1)               0.00001       0.02981       0.01064       0.00994
    20  C(13)              0.00002       0.01940       0.00692       0.00647
    21  C(13)             -0.00006      -0.07067      -0.02522      -0.02357
    22  H(1)              -0.00001      -0.02520      -0.00899      -0.00841
    23  C(13)              0.00011       0.12343       0.04404       0.04117
    24  H(1)               0.00002       0.10179       0.03632       0.03395
    25  O(17)              0.00032      -0.19247      -0.06868      -0.06420
    26  C(13)             -0.00229      -2.57970      -0.92050      -0.86049
    27  H(1)               0.00001       0.02929       0.01045       0.00977
    28  N(14)              0.07140      23.06966       8.23183       7.69521
    29  C(13)             -0.00224      -2.51615      -0.89783      -0.83930
    30  O(17)              0.04738     -28.72233     -10.24884      -9.58074
    31  H(1)              -0.00001      -0.05466      -0.01950      -0.01823
    32  H(1)               0.00005       0.20432       0.07291       0.06815
    33  Cl(35)            -0.00238      -1.04214      -0.37186      -0.34762
    34  H(1)               0.00016       0.69312       0.24732       0.23120
    35  H(1)               0.00002       0.07676       0.02739       0.02560
    36  O(17)              0.00001      -0.00395      -0.00141      -0.00132
    37  H(1)               0.00001       0.02894       0.01033       0.00965
    38  H(1)               0.00098       4.39402       1.56789       1.46569
    39  H(1)              -0.00148      -6.61867      -2.36171      -2.20775
    40  H(1)              -0.00127      -5.66784      -2.02243      -1.89059
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.005660     -0.003261     -0.002399
     2   Atom        0.005073     -0.002444     -0.002630
     3   Atom        0.001822     -0.000593     -0.001229
     4   Atom        0.000813      0.000040     -0.000853
     5   Atom        0.001077     -0.000468     -0.000610
     6   Atom        0.001354     -0.000675     -0.000679
     7   Atom        0.003390     -0.001674     -0.001716
     8   Atom        0.004022     -0.002065     -0.001956
     9   Atom        0.003069     -0.001497     -0.001572
    10   Atom        0.001763     -0.000931     -0.000833
    11   Atom        0.005714     -0.007014      0.001300
    12   Atom        0.000418     -0.085909      0.085490
    13   Atom        0.046156     -0.014910     -0.031246
    14   Atom       -0.004673      0.008519     -0.003846
    15   Atom        0.002479     -0.007448      0.004970
    16   Atom        1.651005     -2.882777      1.231772
    17   Atom        0.000846      0.002754     -0.003600
    18   Atom        0.001342     -0.000660     -0.000683
    19   Atom        0.001484     -0.000611     -0.000873
    20   Atom        0.001426     -0.000335     -0.001091
    21   Atom        0.002698     -0.000093     -0.002605
    22   Atom        0.001129     -0.000391     -0.000738
    23   Atom        0.001013      0.000337     -0.001350
    24   Atom       -0.000006      0.000611     -0.000606
    25   Atom        0.013656     -0.008737     -0.004919
    26   Atom        0.011128     -0.006949     -0.004179
    27   Atom        0.000666      0.000077     -0.000742
    28   Atom        0.082652     -0.083683      0.001031
    29   Atom        0.012138     -0.012513      0.000375
    30   Atom        0.040556     -0.065030      0.024475
    31   Atom        0.001769     -0.001716     -0.000054
    32   Atom        0.000303      0.000548     -0.000851
    33   Atom       -0.002498      0.008490     -0.005992
    34   Atom        0.002335     -0.001399     -0.000937
    35   Atom        0.000465      0.002356     -0.002821
    36   Atom        0.009940     -0.005931     -0.004009
    37   Atom        0.000516     -0.002213      0.001697
    38   Atom        0.005272     -0.003283     -0.001989
    39   Atom       -0.000214     -0.002654      0.002868
    40   Atom       -0.002160     -0.003348      0.005508
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.007145     -0.003618      0.000325
     2   Atom        0.001083      0.000091      0.000533
     3   Atom        0.001453     -0.000284     -0.000128
     4   Atom        0.001205     -0.000093     -0.000064
     5   Atom        0.000576      0.000136      0.000034
     6   Atom        0.000803     -0.000526     -0.000150
     7   Atom       -0.000439      0.000798     -0.000025
     8   Atom       -0.001769      0.002191     -0.000519
     9   Atom       -0.000714     -0.000327      0.000093
    10   Atom       -0.000243      0.000634     -0.000048
    11   Atom        0.011486     -0.005270      0.002232
    12   Atom        0.012593     -0.129467     -0.031528
    13   Atom        0.091225      0.079453      0.057338
    14   Atom        0.003708      0.002997      0.014146
    15   Atom        0.002648      0.016216     -0.000879
    16   Atom        1.359714     -1.117830      2.020040
    17   Atom       -0.005556      0.000765     -0.001087
    18   Atom       -0.001350      0.001278     -0.000651
    19   Atom       -0.000882      0.000317     -0.000122
    20   Atom       -0.001539      0.000583     -0.000424
    21   Atom       -0.004189      0.000107     -0.000086
    22   Atom       -0.001262     -0.000942      0.000542
    23   Atom       -0.002281     -0.001039      0.000830
    24   Atom       -0.002100     -0.001627      0.001862
    25   Atom        0.004869     -0.000049      0.002249
    26   Atom       -0.001481      0.001680      0.002034
    27   Atom       -0.001173      0.000353     -0.000282
    28   Atom       -0.009338     -0.120726      0.007377
    29   Atom        0.000766      0.001990      0.004484
    30   Atom        0.037596      0.117254      0.029237
    31   Atom        0.001392      0.002661      0.001268
    32   Atom       -0.001360     -0.000425      0.000439
    33   Atom       -0.008842      0.004445     -0.008642
    34   Atom        0.001666      0.001760      0.000804
    35   Atom        0.004839     -0.000859     -0.001043
    36   Atom        0.011581     -0.006541     -0.001057
    37   Atom        0.000861     -0.003205     -0.000503
    38   Atom        0.000190     -0.001433     -0.000064
    39   Atom        0.005052     -0.014241     -0.010359
    40   Atom       -0.003168     -0.009767      0.012805
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0080    -1.078    -0.385    -0.360 -0.5047  0.7805 -0.3690
     1 C(13)  Bbb    -0.0023    -0.310    -0.111    -0.103  0.0171  0.4364  0.8996
              Bcc     0.0103     1.388     0.495     0.463  0.8631  0.4477 -0.2336
 
              Baa    -0.0031    -0.420    -0.150    -0.140  0.0831 -0.6897  0.7193
     2 C(13)  Bbb    -0.0021    -0.282    -0.101    -0.094 -0.1161  0.7102  0.6944
              Bcc     0.0052     0.702     0.250     0.234  0.9898  0.1412  0.0210
 
              Baa    -0.0013    -0.171    -0.061    -0.057 -0.4310  0.8789 -0.2042
     3 C(13)  Bbb    -0.0013    -0.168    -0.060    -0.056 -0.0137  0.2199  0.9754
              Bcc     0.0025     0.340     0.121     0.113  0.9022  0.4233 -0.0827
 
              Baa    -0.0009    -0.458    -0.163    -0.153  0.1256 -0.0981  0.9872
     4 H(1)   Bbb    -0.0008    -0.447    -0.160    -0.149 -0.5769  0.8023  0.1531
              Bcc     0.0017     0.905     0.323     0.302  0.8071  0.5888 -0.0441
 
              Baa    -0.0007    -0.353    -0.126    -0.118 -0.3220  0.9149  0.2434
     5 H(1)   Bbb    -0.0006    -0.329    -0.118    -0.110  0.0087 -0.2542  0.9671
              Bcc     0.0013     0.682     0.243     0.228  0.9467  0.3136  0.0739
 
              Baa    -0.0010    -0.512    -0.183    -0.171 -0.3590  0.9153 -0.1826
     6 H(1)   Bbb    -0.0008    -0.425    -0.152    -0.142  0.1423  0.2470  0.9585
              Bcc     0.0018     0.937     0.334     0.313  0.9224  0.3181 -0.2189
 
              Baa    -0.0019    -0.248    -0.089    -0.083 -0.1675 -0.2820  0.9447
     7 C(13)  Bbb    -0.0017    -0.228    -0.081    -0.076  0.0367  0.9558  0.2918
              Bcc     0.0035     0.476     0.170     0.159  0.9852 -0.0836  0.1497
 
              Baa    -0.0027    -1.437    -0.513    -0.479 -0.3688 -0.3175  0.8736
     8 H(1)   Bbb    -0.0025    -1.341    -0.478    -0.447  0.1194  0.9159  0.3833
              Bcc     0.0052     2.778     0.991     0.926  0.9218 -0.2457  0.2999
 
              Baa    -0.0016    -0.877    -0.313    -0.292  0.0673  0.7472 -0.6612
     9 H(1)   Bbb    -0.0016    -0.832    -0.297    -0.277  0.1527  0.6472  0.7469
              Bcc     0.0032     1.708     0.610     0.570  0.9860 -0.1512 -0.0706
 
              Baa    -0.0010    -0.524    -0.187    -0.175 -0.2388 -0.2504  0.9382
    10 H(1)   Bbb    -0.0010    -0.507    -0.181    -0.169  0.0249  0.9643  0.2636
              Bcc     0.0019     1.030     0.368     0.344  0.9708 -0.0863  0.2240
 
              Baa    -0.0151    -2.027    -0.723    -0.676 -0.5169  0.8102 -0.2763
    11 C(13)  Bbb     0.0016     0.216     0.077     0.072  0.1085  0.3822  0.9177
              Bcc     0.0135     1.811     0.646     0.604  0.8491  0.4444 -0.2855
 
              Baa    -0.1000     7.238     2.583     2.414  0.5845  0.6274  0.5145
    12 O(17)  Bbb    -0.0832     6.022     2.149     2.009 -0.5683  0.7691 -0.2924
              Bcc     0.1833   -13.261    -4.732    -4.423 -0.5792 -0.1215  0.8061
 
              Baa    -0.0811    -3.126    -1.115    -1.043 -0.2328 -0.4336  0.8705
    13 N(14)  Bbb    -0.0806    -3.107    -1.109    -1.036 -0.6500  0.7352  0.1924
              Bcc     0.1616     6.233     2.224     2.079  0.7234  0.5210  0.4530
 
              Baa    -0.0131    -7.006    -2.500    -2.337 -0.0617 -0.5385  0.8404
    14 H(1)   Bbb    -0.0056    -2.991    -1.067    -0.998  0.9781 -0.2002 -0.0565
              Bcc     0.0187     9.997     3.567     3.335  0.1987  0.8185  0.5391
 
              Baa    -0.0136    -7.254    -2.588    -2.420  0.6864 -0.3839 -0.6177
    15 H(1)   Bbb    -0.0064    -3.437    -1.226    -1.146  0.2545  0.9224 -0.2906
              Bcc     0.0200    10.691     3.815     3.566  0.6813  0.0423  0.7308
 
              Baa    -4.1960  -594.073  -211.980  -198.161 -0.2782  0.8801 -0.3848
    16 Cu(63) Bbb     1.5970   226.099    80.678    75.419  0.6489  0.4676  0.6002
              Bcc     2.5990   367.974   131.302   122.743  0.7081 -0.0827 -0.7012
 
              Baa    -0.0039    -2.091    -0.746    -0.697  0.5800  0.5767  0.5754
    17 H(1)   Bbb    -0.0037    -1.961    -0.700    -0.654 -0.5051 -0.2996  0.8094
              Bcc     0.0076     4.052     1.446     1.352 -0.6391  0.7601 -0.1175
 
              Baa    -0.0013    -0.715    -0.255    -0.239  0.3890  0.9098  0.1446
    18 H(1)   Bbb    -0.0013    -0.694    -0.248    -0.231 -0.4203  0.0356  0.9067
              Bcc     0.0026     1.409     0.503     0.470  0.8197 -0.4135  0.3963
 
              Baa    -0.0009    -0.499    -0.178    -0.166  0.2909  0.9070  0.3046
    19 H(1)   Bbb    -0.0009    -0.487    -0.174    -0.163 -0.2159 -0.2479  0.9444
              Bcc     0.0018     0.986     0.352     0.329  0.9321 -0.3405  0.1238
 
              Baa    -0.0013    -0.175    -0.062    -0.058  0.2227  0.6652  0.7127
    20 C(13)  Bbb    -0.0012    -0.156    -0.056    -0.052 -0.4845 -0.5589  0.6730
              Bcc     0.0025     0.331     0.118     0.110  0.8460 -0.4952  0.1978
 
              Baa    -0.0031    -0.418    -0.149    -0.139  0.5845  0.8113  0.0148
    21 C(13)  Bbb    -0.0026    -0.350    -0.125    -0.117 -0.0220 -0.0023  0.9998
              Bcc     0.0057     0.768     0.274     0.256  0.8111 -0.5847  0.0165
 
              Baa    -0.0011    -0.606    -0.216    -0.202  0.1789 -0.3619  0.9149
    22 H(1)   Bbb    -0.0011    -0.588    -0.210    -0.196  0.5477  0.8091  0.2129
              Bcc     0.0022     1.195     0.426     0.399  0.8173 -0.4630 -0.3429
 
              Baa    -0.0017    -0.234    -0.084    -0.078  0.4428  0.1314  0.8869
    23 C(13)  Bbb    -0.0016    -0.216    -0.077    -0.072  0.5200  0.7682 -0.3734
              Bcc     0.0034     0.450     0.161     0.150  0.7304 -0.6266 -0.2719
 
              Baa    -0.0020    -1.062    -0.379    -0.354  0.3726 -0.3220  0.8703
    24 H(1)   Bbb    -0.0018    -0.970    -0.346    -0.324  0.7313  0.6792 -0.0617
              Bcc     0.0038     2.033     0.725     0.678 -0.5713  0.6595  0.4886
 
              Baa    -0.0106     0.768     0.274     0.256 -0.1840  0.9136 -0.3626
    25 O(17)  Bbb    -0.0041     0.294     0.105     0.098 -0.0938  0.3509  0.9317
              Bcc     0.0147    -1.062    -0.379    -0.354  0.9784  0.2055  0.0211
 
              Baa    -0.0083    -1.108    -0.395    -0.369  0.1081  0.8709 -0.4795
    26 C(13)  Bbb    -0.0031    -0.422    -0.151    -0.141 -0.0521  0.4866  0.8721
              Bcc     0.0114     1.529     0.546     0.510  0.9928 -0.0693  0.0980
 
              Baa    -0.0008    -0.448    -0.160    -0.150  0.5095  0.7699  0.3842
    27 H(1)   Bbb    -0.0008    -0.440    -0.157    -0.147 -0.3743 -0.2038  0.9046
              Bcc     0.0017     0.888     0.317     0.296  0.7748 -0.6048  0.1844
 
              Baa    -0.0858    -3.309    -1.181    -1.104  0.5369 -0.3336  0.7749
    28 N(14)  Bbb    -0.0840    -3.241    -1.157    -1.081  0.2306  0.9416  0.2456
              Bcc     0.1698     6.550     2.337     2.185  0.8115 -0.0468 -0.5824
 
              Baa    -0.0139    -1.868    -0.667    -0.623 -0.0052  0.9544 -0.2986
    29 C(13)  Bbb     0.0014     0.183     0.065     0.061 -0.1937  0.2920  0.9366
              Bcc     0.0126     1.685     0.601     0.562  0.9810  0.0628  0.1834
 
              Baa    -0.0865     6.262     2.235     2.089  0.6904 -0.3357 -0.6408
    30 O(17)  Bbb    -0.0735     5.318     1.898     1.774  0.0911  0.9191 -0.3833
              Bcc     0.1600   -11.581    -4.132    -3.863  0.7176  0.2063  0.6652
 
              Baa    -0.0024    -1.282    -0.457    -0.428  0.0339  0.8628 -0.5044
    31 H(1)   Bbb    -0.0019    -0.990    -0.353    -0.330 -0.6370  0.4076  0.6543
              Bcc     0.0043     2.271     0.810     0.758  0.7701  0.2991  0.5635
 
              Baa    -0.0010    -0.529    -0.189    -0.176  0.3728  0.0657  0.9256
    32 H(1)   Bbb    -0.0009    -0.498    -0.178    -0.166  0.6523  0.6908 -0.3118
              Bcc     0.0019     1.027     0.367     0.343 -0.6599  0.7200  0.2147
 
              Baa    -0.0101    -0.526    -0.188    -0.175 -0.0890  0.3856  0.9184
    33 Cl(35) Bbb    -0.0074    -0.386    -0.138    -0.129  0.8913  0.4424 -0.0993
              Bcc     0.0174     0.912     0.326     0.304 -0.4446  0.8097 -0.3831
 
              Baa    -0.0021    -1.106    -0.395    -0.369 -0.2317  0.9265 -0.2966
    34 H(1)   Bbb    -0.0017    -0.902    -0.322    -0.301 -0.4521  0.1674  0.8761
              Bcc     0.0038     2.008     0.717     0.670  0.8613  0.3371  0.3801
 
              Baa    -0.0035    -1.878    -0.670    -0.626  0.7720 -0.6356  0.0004
    35 H(1)   Bbb    -0.0030    -1.609    -0.574    -0.537  0.0906  0.1106  0.9897
              Bcc     0.0065     3.487     1.244     1.163  0.6291  0.7640 -0.1429
 
              Baa    -0.0126     0.915     0.327     0.305 -0.5008  0.8194 -0.2789
    36 O(17)  Bbb    -0.0052     0.377     0.135     0.126  0.1075  0.3786  0.9193
              Bcc     0.0179    -1.292    -0.461    -0.431  0.8588  0.4304 -0.2777
 
              Baa    -0.0026    -1.386    -0.495    -0.462 -0.5314  0.7907 -0.3040
    37 H(1)   Bbb    -0.0019    -1.013    -0.362    -0.338  0.5560  0.5963  0.5790
              Bcc     0.0045     2.400     0.856     0.800 -0.6391 -0.1386  0.7565
 
              Baa    -0.0033    -1.754    -0.626    -0.585 -0.0171  0.9994  0.0302
    38 H(1)   Bbb    -0.0023    -1.206    -0.430    -0.402  0.1875 -0.0265  0.9819
              Bcc     0.0055     2.961     1.056     0.988  0.9821  0.0225 -0.1869
 
              Baa    -0.0143    -7.639    -2.726    -2.548  0.5855  0.3816  0.7152
    39 H(1)   Bbb    -0.0066    -3.527    -1.258    -1.176 -0.5736  0.8185  0.0328
              Bcc     0.0209    11.166     3.984     3.724 -0.5729 -0.4294  0.6981
 
              Baa    -0.0136    -7.281    -2.598    -2.429 -0.3536  0.6843 -0.6378
    40 H(1)   Bbb    -0.0055    -2.956    -1.055    -0.986  0.8350  0.5382  0.1144
              Bcc     0.0192    10.237     3.653     3.415 -0.4215  0.4921  0.7617
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul 21 19:07:32 2021, MaxMem=  4294967296 cpu:        21.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Wed Jul 21 19:07:52 2021, MaxMem=  4294967296 cpu:       313.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 19:07:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 19:18:12 2021, MaxMem=  4294967296 cpu:      9897.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.33311840D+00-4.58535457D+00 1.07916983D-01
 Polarizability= 2.36803147D+02 3.09825858D+00 2.08571357D+02
                 4.43545375D-01 3.18918269D+00 2.03907022D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001041076   -0.000925407    0.000161695
      2        6           0.000146693    0.000043120   -0.000046078
      3        6           0.000026090    0.000045158    0.000036458
      4        1           0.000001331   -0.000005161   -0.000049393
      5        1           0.000007274   -0.000030364   -0.000054862
      6        1          -0.000003090    0.000015650    0.000049383
      7        6          -0.000060481   -0.000055837   -0.000182391
      8        1           0.000005969    0.000048257    0.000075288
      9        1           0.000082504   -0.000038806    0.000045310
     10        1          -0.000030740    0.000074094    0.000041737
     11        6          -0.010768507   -0.008509863   -0.005841049
     12        8           0.016152174    0.011662819    0.001839157
     13        7           0.000339370   -0.000168227   -0.000647681
     14        1           0.000397450   -0.000106257    0.000133260
     15        1          -0.000139055    0.000461972    0.000550042
     16       29          -0.000525319    0.000398083   -0.000256126
     17        1           0.000237291   -0.000906700   -0.000129960
     18        1          -0.000008835   -0.000072289    0.000024163
     19        1           0.000044621   -0.000090078   -0.000005091
     20        6          -0.000072578    0.000093108   -0.000032812
     21        6          -0.000583065    0.001324105   -0.000207887
     22        1           0.000073214   -0.000137276    0.000007808
     23        6           0.000313756    0.000542967    0.000279009
     24        1          -0.000027848   -0.000336432   -0.000122653
     25        8           0.010051629    0.002856803    0.004320488
     26        6           0.001358058   -0.001488937   -0.000340015
     27        1           0.000016296   -0.000032019   -0.000000701
     28        7          -0.000810173    0.001064891    0.000015896
     29        6           0.018219735   -0.006129164   -0.011082161
     30        8          -0.028070382    0.003922485    0.008025883
     31        1           0.000318629   -0.000230918   -0.000391906
     32        1          -0.000318971   -0.000133000   -0.000059919
     33       17           0.000080171    0.000092642    0.000056643
     34        1           0.000022855   -0.000064138   -0.000019705
     35        1           0.000164759    0.000027985   -0.000148653
     36        8          -0.005656434   -0.002354941    0.004882824
     37        1          -0.000241167   -0.000255956   -0.000292416
     38        1          -0.000160573    0.000177383   -0.000166163
     39        1          -0.000329112   -0.000317216   -0.000647196
     40        1           0.000787540   -0.000462535    0.000179776
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.028070382 RMS     0.004269984
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 19:18:13 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.027787199 RMS     0.002442735
 Search for a local minimum.
 Step number   1 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24427D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00005   0.00079   0.00141   0.00215   0.00256
     Eigenvalues ---    0.00297   0.00305   0.00335   0.00353   0.00394
     Eigenvalues ---    0.00438   0.00644   0.00853   0.01084   0.01340
     Eigenvalues ---    0.01593   0.01804   0.02073   0.02081   0.02927
     Eigenvalues ---    0.03204   0.03295   0.03562   0.03605   0.03657
     Eigenvalues ---    0.03849   0.04164   0.04272   0.04352   0.04413
     Eigenvalues ---    0.04573   0.04618   0.04698   0.04723   0.04743
     Eigenvalues ---    0.04781   0.04832   0.04860   0.04873   0.04894
     Eigenvalues ---    0.04955   0.05048   0.05130   0.05255   0.05296
     Eigenvalues ---    0.05485   0.05811   0.05919   0.06404   0.07361
     Eigenvalues ---    0.07930   0.09099   0.09493   0.12646   0.12671
     Eigenvalues ---    0.12724   0.13026   0.13076   0.13331   0.13765
     Eigenvalues ---    0.14236   0.14642   0.15153   0.15267   0.15683
     Eigenvalues ---    0.15870   0.16179   0.16353   0.16951   0.17452
     Eigenvalues ---    0.18917   0.19098   0.19506   0.20145   0.21442
     Eigenvalues ---    0.22688   0.24396   0.25086   0.27666   0.27981
     Eigenvalues ---    0.30217   0.30476   0.31396   0.31595   0.31815
     Eigenvalues ---    0.32398   0.33262   0.34344   0.34976   0.35005
     Eigenvalues ---    0.35051   0.35122   0.35187   0.35240   0.35323
     Eigenvalues ---    0.35416   0.35627   0.35730   0.35935   0.36096
     Eigenvalues ---    0.36212   0.36279   0.36573   0.37071   0.46810
     Eigenvalues ---    0.46972   0.47731   0.48130   0.51719   0.52288
     Eigenvalues ---    0.55469   0.55885   0.87088   0.89486
 RFO step:  Lambda=-1.82766039D-03 EMin= 5.38563566D-05
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.03271255 RMS(Int)=  0.00025133
 Iteration  2 RMS(Cart)=  0.00065505 RMS(Int)=  0.00004255
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00004255
 ITry= 1 IFail=0 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91956  -0.00014   0.00000  -0.00048  -0.00048   2.91908
    R2        2.85262   0.00013   0.00000   0.00082   0.00072   2.85334
    R3        2.78941   0.00143   0.00000   0.00151   0.00146   2.79087
    R4        2.05189  -0.00004   0.00000  -0.00003  -0.00003   2.05186
    R5        2.88038  -0.00004   0.00000  -0.00006  -0.00006   2.88032
    R6        2.88288   0.00002   0.00000   0.00008   0.00008   2.88296
    R7        2.05559   0.00004   0.00000   0.00005   0.00005   2.05563
    R8        2.05216   0.00001   0.00000   0.00003   0.00003   2.05220
    R9        2.05073   0.00002   0.00000   0.00005   0.00005   2.05078
   R10        2.04722   0.00005   0.00000   0.00009   0.00009   2.04731
   R11        2.05278   0.00000   0.00000   0.00013   0.00013   2.05291
   R12        2.05405   0.00002   0.00000  -0.00002  -0.00002   2.05402
   R13        2.04961   0.00001   0.00000  -0.00006  -0.00006   2.04955
   R14        2.27635   0.01938   0.00000   0.02148   0.02144   2.29779
   R15        2.44093   0.00775   0.00000   0.00952   0.00952   2.45045
   R16        3.80034   0.00001   0.00000   0.01039   0.01046   3.81080
   R17        1.90366   0.00018   0.00000   0.00004   0.00004   1.90370
   R18        1.90805  -0.00009   0.00000  -0.00016  -0.00016   1.90788
   R19        3.89609   0.00088   0.00000  -0.01238  -0.01232   3.88377
   R20        3.87289   0.00270   0.00000   0.01443   0.01431   3.88719
   R21        3.88328  -0.00032   0.00000  -0.01138  -0.01143   3.87185
   R22        4.58463   0.00004   0.00000   0.00450   0.00450   4.58912
   R23        2.05710   0.00010   0.00000   0.00003   0.00003   2.05713
   R24        2.04725   0.00000   0.00000   0.00006   0.00006   2.04731
   R25        2.05324   0.00000   0.00000  -0.00014  -0.00014   2.05310
   R26        2.88181  -0.00001   0.00000   0.00023   0.00023   2.88204
   R27        2.04915   0.00003   0.00000   0.00012   0.00012   2.04927
   R28        2.88573  -0.00005   0.00000   0.00020   0.00020   2.88593
   R29        2.92501  -0.00035   0.00000  -0.00158  -0.00158   2.92343
   R30        2.05351   0.00000   0.00000  -0.00026  -0.00026   2.05325
   R31        2.05040   0.00009   0.00000   0.00033   0.00033   2.05073
   R32        2.04904   0.00006   0.00000   0.00031   0.00031   2.04935
   R33        2.43718   0.01121   0.00000   0.01298   0.01298   2.45017
   R34        1.81780  -0.00052   0.00000  -0.00067  -0.00067   1.81713
   R35        2.78300   0.00186   0.00000   0.00313   0.00314   2.78613
   R36        2.85134  -0.00022   0.00000  -0.00018  -0.00004   2.85130
   R37        2.05007   0.00002   0.00000   0.00030   0.00030   2.05037
   R38        1.90905   0.00003   0.00000  -0.00007  -0.00007   1.90898
   R39        1.90243   0.00013   0.00000   0.00097   0.00097   1.90339
   R40        2.26525   0.02779   0.00000   0.03086   0.03096   2.29621
   R41        1.81748  -0.00043   0.00000  -0.00056  -0.00056   1.81692
    A1        2.00064  -0.00011   0.00000   0.00146   0.00146   2.00210
    A2        1.96238  -0.00027   0.00000  -0.00151  -0.00145   1.96092
    A3        1.89030   0.00017   0.00000   0.00186   0.00184   1.89214
    A4        1.87582   0.00038   0.00000  -0.00026  -0.00033   1.87549
    A5        1.83831  -0.00002   0.00000   0.00024   0.00027   1.83858
    A6        1.88979  -0.00013   0.00000  -0.00188  -0.00188   1.88790
    A7        1.97182   0.00003   0.00000   0.00002   0.00002   1.97184
    A8        1.96372  -0.00008   0.00000  -0.00063  -0.00063   1.96309
    A9        1.81024   0.00001   0.00000  -0.00031  -0.00031   1.80993
   A10        1.94917   0.00002   0.00000   0.00031   0.00031   1.94948
   A11        1.86825  -0.00004   0.00000  -0.00040  -0.00040   1.86785
   A12        1.89091   0.00006   0.00000   0.00103   0.00103   1.89193
   A13        1.94271  -0.00004   0.00000  -0.00061  -0.00061   1.94210
   A14        1.90577  -0.00003   0.00000  -0.00018  -0.00018   1.90559
   A15        1.95380   0.00002   0.00000   0.00039   0.00039   1.95419
   A16        1.88370  -0.00001   0.00000  -0.00050  -0.00050   1.88320
   A17        1.89133   0.00002   0.00000   0.00040   0.00040   1.89173
   A18        1.88435   0.00003   0.00000   0.00050   0.00050   1.88485
   A19        1.96806   0.00007   0.00000   0.00056   0.00056   1.96862
   A20        1.94151  -0.00015   0.00000  -0.00129  -0.00129   1.94022
   A21        1.91376   0.00014   0.00000   0.00122   0.00122   1.91498
   A22        1.88438  -0.00002   0.00000  -0.00063  -0.00063   1.88375
   A23        1.87585  -0.00004   0.00000   0.00006   0.00005   1.87591
   A24        1.87689   0.00001   0.00000   0.00008   0.00008   1.87697
   A25        2.14264  -0.00250   0.00000  -0.00241  -0.00248   2.14015
   A26        2.01320  -0.00087   0.00000  -0.00217  -0.00213   2.01106
   A27        2.12714   0.00337   0.00000   0.00449   0.00452   2.13166
   A28        2.02896  -0.00189   0.00000  -0.00655  -0.00642   2.02254
   A29        1.90875  -0.00085   0.00000   0.00296   0.00296   1.91172
   A30        1.92699  -0.00075   0.00000  -0.00172  -0.00172   1.92527
   A31        1.96493   0.00271   0.00000   0.00593   0.00599   1.97092
   A32        1.84601   0.00070   0.00000   0.00577   0.00576   1.85177
   A33        1.97851  -0.00103   0.00000  -0.00576  -0.00582   1.97269
   A34        1.83344  -0.00092   0.00000  -0.00761  -0.00761   1.82584
   A35        1.40681   0.00131   0.00000   0.00220   0.00204   1.40884
   A36        2.82202   0.00026   0.00000  -0.00506  -0.00517   2.81685
   A37        1.58524  -0.00119   0.00000   0.00478   0.00488   1.59012
   A38        1.75299  -0.00033   0.00000   0.00404   0.00407   1.75706
   A39        1.79084  -0.00147   0.00000  -0.00821  -0.00813   1.78271
   A40        2.75060  -0.00001   0.00000   0.01390   0.01386   2.76447
   A41        1.75872   0.00020   0.00000  -0.00885  -0.00887   1.74985
   A42        1.38689   0.00144   0.00000   0.00201   0.00207   1.38896
   A43        1.68728   0.00010   0.00000   0.00422   0.00420   1.69147
   A44        1.76503  -0.00018   0.00000  -0.00397  -0.00396   1.76108
   A45        1.88786   0.00000   0.00000   0.00084   0.00084   1.88870
   A46        1.96648   0.00003   0.00000   0.00002   0.00001   1.96650
   A47        1.87845  -0.00003   0.00000  -0.00058  -0.00058   1.87788
   A48        1.94074   0.00007   0.00000   0.00167   0.00167   1.94240
   A49        1.88376  -0.00005   0.00000  -0.00060  -0.00060   1.88316
   A50        1.90380  -0.00003   0.00000  -0.00144  -0.00144   1.90236
   A51        1.89258  -0.00009   0.00000  -0.00314  -0.00317   1.88941
   A52        1.90072  -0.00022   0.00000  -0.00424  -0.00424   1.89648
   A53        1.86686   0.00035   0.00000   0.00724   0.00724   1.87410
   A54        1.91846  -0.00007   0.00000  -0.00208  -0.00209   1.91638
   A55        1.96427  -0.00005   0.00000   0.00388   0.00387   1.96814
   A56        1.91916   0.00009   0.00000  -0.00172  -0.00171   1.91745
   A57        1.93067   0.00012   0.00000   0.00167   0.00166   1.93233
   A58        1.98060   0.00030   0.00000   0.00118   0.00118   1.98178
   A59        1.91080  -0.00010   0.00000  -0.00126  -0.00126   1.90953
   A60        1.88615  -0.00007   0.00000   0.00005   0.00005   1.88619
   A61        1.88489   0.00002   0.00000   0.00121   0.00121   1.88610
   A62        1.86742  -0.00029   0.00000  -0.00295  -0.00295   1.86447
   A63        1.93274   0.00036   0.00000  -0.00009  -0.00009   1.93265
   A64        1.94045  -0.00088   0.00000  -0.00068  -0.00067   1.93978
   A65        1.95309   0.00058   0.00000   0.00651   0.00650   1.95959
   A66        1.90024   0.00016   0.00000  -0.00188  -0.00188   1.89836
   A67        1.84050   0.00044   0.00000   0.00347   0.00343   1.84392
   A68        1.93983   0.00029   0.00000  -0.00228  -0.00228   1.93755
   A69        1.88906  -0.00058   0.00000  -0.00512  -0.00509   1.88396
   A70        1.93764   0.00389   0.00000   0.00805   0.00777   1.94541
   A71        1.80290  -0.00070   0.00000   0.00195   0.00198   1.80488
   A72        2.00821  -0.00125   0.00000  -0.00123  -0.00111   2.00710
   A73        1.92044  -0.00053   0.00000   0.00292   0.00292   1.92335
   A74        1.93639  -0.00202   0.00000  -0.00990  -0.00977   1.92662
   A75        1.85031   0.00054   0.00000  -0.00105  -0.00109   1.84922
   A76        2.01543  -0.00084   0.00000  -0.00073  -0.00072   2.01471
   A77        2.13710   0.00454   0.00000   0.00407   0.00408   2.14117
   A78        2.13065  -0.00370   0.00000  -0.00336  -0.00337   2.12728
   A79        1.99803  -0.00197   0.00000   0.00475   0.00451   2.00254
   A80        1.93128   0.00030   0.00000   0.00044   0.00044   1.93171
    D1       -1.34091   0.00004   0.00000  -0.00536  -0.00538  -1.34630
    D2        0.88605   0.00003   0.00000  -0.00544  -0.00547   0.88058
    D3        2.92565   0.00006   0.00000  -0.00471  -0.00474   2.92092
    D4        2.79305  -0.00016   0.00000  -0.00493  -0.00491   2.78814
    D5       -1.26318  -0.00017   0.00000  -0.00501  -0.00499  -1.26817
    D6        0.77642  -0.00014   0.00000  -0.00428  -0.00426   0.77216
    D7        0.70558   0.00005   0.00000  -0.00289  -0.00289   0.70270
    D8        2.93255   0.00004   0.00000  -0.00298  -0.00297   2.92958
    D9       -1.31104   0.00008   0.00000  -0.00225  -0.00224  -1.31328
   D10       -2.21474   0.00000   0.00000  -0.01337  -0.01333  -2.22807
   D11        0.94861   0.00016   0.00000  -0.00885  -0.00885   0.93976
   D12       -0.01969  -0.00014   0.00000  -0.01451  -0.01445  -0.03414
   D13       -3.13952   0.00002   0.00000  -0.00999  -0.00997   3.13369
   D14        1.99252  -0.00013   0.00000  -0.01666  -0.01662   1.97589
   D15       -1.12732   0.00003   0.00000  -0.01214  -0.01214  -1.13946
   D16       -1.76731   0.00004   0.00000   0.01524   0.01526  -1.75206
   D17        0.25697  -0.00004   0.00000   0.02298   0.02298   0.27995
   D18        2.29988   0.00002   0.00000   0.01605   0.01608   2.31596
   D19        2.29823   0.00009   0.00000   0.01462   0.01464   2.31287
   D20       -1.96068   0.00001   0.00000   0.02236   0.02237  -1.93831
   D21        0.08224   0.00007   0.00000   0.01542   0.01547   0.09770
   D22        0.32045  -0.00001   0.00000   0.01538   0.01541   0.33586
   D23        2.34473  -0.00009   0.00000   0.02312   0.02313   2.36786
   D24       -1.89554  -0.00003   0.00000   0.01619   0.01623  -1.87931
   D25       -0.91212  -0.00004   0.00000  -0.00019  -0.00019  -0.91231
   D26       -2.99000   0.00001   0.00000   0.00092   0.00092  -2.98909
   D27        1.20760  -0.00002   0.00000   0.00016   0.00016   1.20776
   D28        3.13649   0.00002   0.00000   0.00038   0.00038   3.13687
   D29        1.05861   0.00007   0.00000   0.00149   0.00149   1.06010
   D30       -1.02698   0.00004   0.00000   0.00074   0.00074  -1.02624
   D31        1.06955  -0.00004   0.00000  -0.00080  -0.00080   1.06876
   D32       -1.00833   0.00001   0.00000   0.00031   0.00031  -1.00802
   D33       -3.09392  -0.00002   0.00000  -0.00044  -0.00044  -3.09436
   D34        0.90527  -0.00005   0.00000   0.00010   0.00010   0.90537
   D35       -1.21469   0.00004   0.00000   0.00146   0.00146  -1.21324
   D36        2.99467   0.00004   0.00000   0.00137   0.00137   2.99605
   D37       -3.13902  -0.00005   0.00000  -0.00013  -0.00013  -3.13915
   D38        1.02420   0.00004   0.00000   0.00123   0.00123   1.02543
   D39       -1.04962   0.00004   0.00000   0.00115   0.00115  -1.04847
   D40       -1.08565  -0.00005   0.00000   0.00020   0.00020  -1.08545
   D41        3.07757   0.00004   0.00000   0.00156   0.00156   3.07913
   D42        1.00375   0.00004   0.00000   0.00148   0.00148   1.00523
   D43       -0.05689   0.00033   0.00000   0.00668   0.00665  -0.05023
   D44        3.06155   0.00010   0.00000   0.00178   0.00178   3.06333
   D45        3.12106  -0.00011   0.00000  -0.00234  -0.00233   3.11873
   D46        0.00101   0.00013   0.00000   0.00223   0.00222   0.00323
   D47        0.08089  -0.00031   0.00000   0.00240   0.00240   0.08328
   D48       -1.69552   0.00029   0.00000   0.02443   0.02432  -1.67119
   D49       -2.69764  -0.00028   0.00000  -0.00980  -0.00980  -2.70744
   D50        1.81446   0.00015   0.00000  -0.00689  -0.00693   1.80753
   D51       -0.08805  -0.00015   0.00000  -0.01092  -0.01093  -0.09898
   D52        2.73294   0.00018   0.00000  -0.01691  -0.01698   2.71596
   D53        1.11123  -0.00004   0.00000  -0.00702  -0.00697   1.10426
   D54       -1.81495   0.00000   0.00000  -0.01665  -0.01665  -1.83160
   D55       -2.26632  -0.00038   0.00000  -0.01512  -0.01511  -2.28143
   D56        0.55467  -0.00005   0.00000  -0.02112  -0.02116   0.53351
   D57       -1.06704  -0.00027   0.00000  -0.01122  -0.01115  -1.07819
   D58        2.28997  -0.00023   0.00000  -0.02086  -0.02084   2.26913
   D59        2.00970  -0.00014   0.00000  -0.01458  -0.01459   1.99511
   D60       -1.45250   0.00018   0.00000  -0.02058  -0.02064  -1.47314
   D61       -3.07421  -0.00003   0.00000  -0.01069  -0.01063  -3.08484
   D62        0.28280   0.00000   0.00000  -0.02032  -0.02031   0.26248
   D63       -0.66250   0.00027   0.00000  -0.05985  -0.05983  -0.72233
   D64       -2.72022  -0.00055   0.00000  -0.06815  -0.06809  -2.78831
   D65        1.55488  -0.00016   0.00000  -0.06752  -0.06748   1.48740
   D66       -2.37719   0.00036   0.00000  -0.03830  -0.03836  -2.41555
   D67        1.84828  -0.00046   0.00000  -0.04660  -0.04662   1.80166
   D68       -0.15980  -0.00007   0.00000  -0.04597  -0.04602  -0.20582
   D69        0.36688   0.00046   0.00000  -0.02421  -0.02427   0.34261
   D70       -1.69084  -0.00036   0.00000  -0.03250  -0.03253  -1.72337
   D71        2.58426   0.00003   0.00000  -0.03187  -0.03193   2.55234
   D72        2.11450   0.00038   0.00000  -0.02879  -0.02883   2.08567
   D73        0.05678  -0.00044   0.00000  -0.03709  -0.03709   0.01969
   D74       -1.95130  -0.00005   0.00000  -0.03646  -0.03648  -1.98778
   D75        2.73855   0.00080   0.00000   0.00597   0.00592   2.74447
   D76        1.57206   0.00023   0.00000   0.00141   0.00133   1.57339
   D77       -0.13043   0.00061   0.00000   0.01626   0.01622  -0.11421
   D78       -1.78521   0.00021   0.00000   0.01086   0.01084  -1.77436
   D79       -0.94217  -0.00020   0.00000  -0.00303  -0.00302  -0.94520
   D80       -3.01824   0.00017   0.00000   0.00520   0.00519  -3.01305
   D81        1.11947   0.00014   0.00000   0.00621   0.00621   1.12568
   D82       -3.06498  -0.00028   0.00000  -0.00535  -0.00534  -3.07032
   D83        1.14215   0.00009   0.00000   0.00288   0.00287   1.14502
   D84       -1.00333   0.00006   0.00000   0.00389   0.00389  -0.99944
   D85        1.14272  -0.00024   0.00000  -0.00471  -0.00471   1.13801
   D86       -0.93335   0.00013   0.00000   0.00351   0.00351  -0.92984
   D87       -3.07882   0.00011   0.00000   0.00453   0.00453  -3.07429
   D88        3.09913   0.00032   0.00000   0.02385   0.02385   3.12297
   D89        0.97592   0.00011   0.00000   0.02171   0.02171   0.99763
   D90       -1.10891   0.00035   0.00000   0.02557   0.02557  -1.08334
   D91       -1.11300   0.00003   0.00000   0.01626   0.01626  -1.09674
   D92        3.04698  -0.00018   0.00000   0.01413   0.01413   3.06110
   D93        0.96215   0.00006   0.00000   0.01798   0.01799   0.98013
   D94        1.05880  -0.00002   0.00000   0.01856   0.01856   1.07735
   D95       -1.06441  -0.00023   0.00000   0.01642   0.01642  -1.04799
   D96        3.13395   0.00001   0.00000   0.02028   0.02028  -3.12896
   D97       -0.91280  -0.00004   0.00000   0.02345   0.02347  -0.88933
   D98        1.14024   0.00032   0.00000   0.03159   0.03159   1.17182
   D99       -3.05558   0.00007   0.00000   0.02803   0.02804  -3.02754
   D100      -2.98953  -0.00012   0.00000   0.02040   0.02041  -2.96912
   D101      -0.93649   0.00024   0.00000   0.02854   0.02852  -0.90797
   D102       1.15087  -0.00001   0.00000   0.02499   0.02498   1.17585
   D103       1.14857  -0.00006   0.00000   0.02163   0.02163   1.17021
   D104      -3.08157   0.00030   0.00000   0.02977   0.02975  -3.05182
   D105      -0.99421   0.00005   0.00000   0.02621   0.02621  -0.96800
   D106      -3.12422  -0.00025   0.00000  -0.00154  -0.00154  -3.12576
   D107       0.02044   0.00028   0.00000   0.00159   0.00159   0.02203
   D108       1.62083  -0.00046   0.00000   0.03755   0.03757   1.65840
   D109      -2.67744   0.00059   0.00000   0.04618   0.04616  -2.63128
   D110      -0.63537  -0.00030   0.00000   0.04070   0.04072  -0.59466
   D111      -0.49938  -0.00095   0.00000   0.02789   0.02792  -0.47146
   D112       1.48554   0.00010   0.00000   0.03651   0.03650   1.52204
   D113      -2.75558  -0.00079   0.00000   0.03103   0.03106  -2.72452
   D114      -2.54254  -0.00066   0.00000   0.03312   0.03315  -2.50939
   D115      -0.55762   0.00039   0.00000   0.04175   0.04173  -0.51589
   D116       1.48444  -0.00050   0.00000   0.03627   0.03629   1.52073
   D117       1.47620  -0.00005   0.00000  -0.02076  -0.02078   1.45542
   D118      -1.66845  -0.00056   0.00000  -0.02388  -0.02386  -1.69231
   D119      -2.69501  -0.00050   0.00000  -0.01571  -0.01569  -2.71069
   D120       0.44354  -0.00101   0.00000  -0.01882  -0.01877   0.42477
   D121      -0.61773  -0.00023   0.00000  -0.01907  -0.01907  -0.63680
   D122       2.52081  -0.00074   0.00000  -0.02218  -0.02216   2.49865
   D123       2.98928  -0.00049   0.00000  -0.00593  -0.00593   2.98335
   D124      -0.14905   0.00007   0.00000  -0.00259  -0.00261  -0.15166
         Item               Value     Threshold  Converged?
 Maximum Force            0.027787     0.000450     NO 
 RMS     Force            0.002443     0.000300     NO 
 Maximum Displacement     0.149318     0.001800     NO 
 RMS     Displacement     0.032452     0.001200     NO 
 Predicted change in Energy=-9.701017D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 19:18:13 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.423959   -1.104259   -0.082744
      2          6           0       -3.830970   -0.878213   -0.678860
      3          6           0       -4.905441   -1.723810   -0.005313
      4          1           0       -4.625740   -2.772942    0.015408
      5          1           0       -5.831007   -1.636373   -0.565132
      6          1           0       -5.097229   -1.401113    1.010963
      7          6           0       -4.217213    0.597128   -0.719148
      8          1           0       -3.464121    1.216407   -1.198224
      9          1           0       -4.383556    0.986753    0.281836
     10          1           0       -5.140632    0.718637   -1.274874
     11          6           0       -2.181912   -0.419813    1.241195
     12          8           0       -1.224976    0.303592    1.439846
     13          7           0       -1.349360   -0.681145   -1.003252
     14          1           0       -0.967387   -1.488667   -1.468921
     15          1           0       -1.723785   -0.089539   -1.730657
     16         29           0        0.084114    0.470293   -0.084991
     17          1           0        2.346762   -1.961577    0.139852
     18          1           0        4.114879   -1.373323    1.752538
     19          1           0        5.288613   -1.227064    0.452185
     20          6           0        4.373878   -1.725228    0.761165
     21          6           0        3.254715   -1.506033   -0.251450
     22          1           0        4.505562   -1.741363   -2.002636
     23          6           0        3.611818   -2.184607   -1.572155
     24          1           0        2.820675   -2.134291   -2.313247
     25          8           0        3.781279    1.147835    1.406225
     26          6           0        2.952440   -0.008488   -0.494839
     27          1           0        4.581022   -2.787189    0.834019
     28          7           0        1.722794    0.163408   -1.289921
     29          6           0        2.713820    0.743254    0.791453
     30          8           0        1.593918    0.956438    1.211976
     31          1           0        3.552465    1.604453    2.220957
     32          1           0        3.809707   -3.236067   -1.395114
     33         17           0       -0.505453    2.663050   -0.946179
     34          1           0       -3.738152   -1.236894   -1.701615
     35          1           0       -2.301844   -2.164791    0.115542
     36          8           0       -3.052378   -0.681655    2.165975
     37          1           0       -2.825168   -0.230025    2.983800
     38          1           0        3.804080    0.443094   -0.992861
     39          1           0        1.775445    1.012549   -1.834598
     40          1           0        1.627404   -0.586773   -1.955240
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544711   0.000000
     3  C    2.558826   1.524201   0.000000
     4  H    2.764413   2.168795   1.085975   0.000000
     5  H    3.481928   2.141936   1.085226   1.755416   0.000000
     6  H    2.903565   2.175394   1.083389   1.759359   1.754381
     7  C    2.552546   1.525594   2.523880   3.473305   2.759816
     8  H    2.776999   2.189006   3.485012   4.328645   3.760493
     9  H    2.888818   2.169420   2.775242   3.776896   3.113400
    10  H    3.482016   2.149506   2.762724   3.757801   2.554687
    11  C    1.509924   2.572185   3.266772   3.607224   4.249557
    12  O    2.395389   3.560447   4.443497   4.802008   5.385065
    13  N    1.476862   2.510469   3.837805   4.018452   4.603214
    14  H    2.047158   3.032649   4.207815   4.151644   4.949087
    15  H    2.058037   2.483649   3.971220   4.320965   4.540971
    16  Cu   2.961359   4.183184   5.451247   5.719387   6.297400
    17  H    4.852249   6.325215   7.257552   7.020654   8.214541
    18  H    6.796842   8.324263   9.196687   9.020808  10.215745
    19  H    7.732076   9.196073  10.216399  10.043650  11.173559
    20  C    6.878108   8.373209   9.310921   9.091038  10.291095
    21  C    5.695368   7.126273   8.166771   7.986103   9.092070
    22  H    7.218735   8.484997   9.620633   9.408365  10.436575
    23  C    6.309999   7.609187   8.672429   8.409747   9.512182
    24  H    5.791570   6.963715   8.073903   7.828129   8.840556
    25  O    6.767122   8.148545   9.257315   9.380023  10.199712
    26  C    5.502382   6.841414   8.057808   8.082783   8.933303
    27  H    7.262401   8.757546   9.582705   9.243094  10.568461
    28  N    4.501090   5.683543   7.010371   7.115470   7.799003
    29  C    5.529403   6.901105   8.048253   8.175269   8.973128
    30  O    4.697457   6.030805   7.134927   7.350115   8.062896
    31  H    6.954265   8.311900   9.357873   9.534625  10.310907
    32  H    6.717552   8.028228   8.953897   8.565093   9.807715
    33  Cl   4.314951   4.865292   6.284080   6.888500   6.855054
    34  H    2.089364   1.087794   2.115913   2.468892   2.414792
    35  H    1.085798   2.150485   2.643442   2.404239   3.632841
    36  O    2.372813   2.955999   3.038819   3.387313   4.011385
    37  H    3.213868   3.853163   3.936207   4.303468   4.858787
    38  H    6.481595   7.754897   9.029201   9.078621   9.866207
    39  H    5.018452   6.028482   7.447696   7.663396   8.153922
    40  H    4.493058   5.613193   6.911811   6.911194   7.659110
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785800   0.000000
     8  H    3.794596   1.086355   0.000000
     9  H    2.596702   1.086943   1.757463   0.000000
    10  H    3.117735   1.084573   1.750525   1.751684   0.000000
    11  C    3.084644   3.003259   3.205003   2.783169   4.047307
    12  O    4.252565   3.701473   3.578605   3.432830   4.782711
    13  N    4.315314   3.152662   2.847970   3.693193   4.050545
    14  H    4.817996   3.933710   3.691122   4.567610   4.725021
    15  H    4.540576   2.777021   2.240034   3.504699   3.540583
    16  Cu   5.616902   4.349673   3.792881   4.512357   5.364277
    17  H    7.515714   7.097227   6.756952   7.349149   8.077504
    18  H    9.241950   8.911547   8.535511   8.941830   9.960221
    19  H   10.402319   9.749894   9.236058   9.923752  10.748844
    20  C    9.479943   9.021724   8.598061   9.180263  10.032140
    21  C    8.447465   7.776358   7.311007   8.052425   8.745193
    22  H   10.070310   9.121551   8.538813   9.574854   9.981498
    23  C    9.117777   8.352209   7.859747   8.798909   9.226190
    24  H    8.618650   7.715806   7.208960   8.268996   8.520553
    25  O    9.245609   8.294358   7.699590   8.243466   9.325932
    26  C    8.306866   7.198682   6.570189   7.443827   8.163026
    27  H    9.778602   9.553789   9.213204   9.742238  10.547455
    28  N    7.365766   5.983108   5.293515   6.358916   6.885864
    29  C    8.103023   7.095244   6.507661   7.119814   8.121744
    30  O    7.097175   6.134133   5.608958   6.049485   7.182975
    31  H    9.236597   8.368203   7.814977   8.192812   9.411453
    32  H    9.406900   8.920861   8.530643   9.368774   9.785842
    33  Cl   6.436788   4.254026   3.303033   4.399736   5.037229
    34  H    3.038443   2.135036   2.519361   3.048808   2.444005
    35  H    3.033011   3.463170   3.809116   3.780661   4.278566
    36  O    2.456235   3.363935   3.884585   2.847033   4.261580
    37  H    3.228900   4.041509   4.470990   3.348094   4.939396
    38  H    9.308582   8.027440   7.312109   8.304083   8.953397
    39  H    7.820270   6.109726   5.282006   6.512545   6.944911
    40  H    7.394742   6.090082   5.454188   6.603948   6.926277
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215937   0.000000
    13  N    2.408107   2.637026   0.000000
    14  H    3.156303   3.426291   1.007394   0.000000
    15  H    3.025040   3.233490   1.009609   1.611894   0.000000
    16  Cu   2.772352   2.016590   2.055203   2.618863   2.508013
    17  H    4.909062   4.424736   4.075232   3.714213   4.855171
    18  H    6.389072   5.605701   6.158847   6.018349   6.918869
    19  H    7.555325   6.763522   6.817552   6.549551   7.431856
    20  C    6.701710   5.993654   6.079369   5.792957   6.787205
    21  C    5.741496   5.118873   4.737420   4.394164   5.383305
    22  H    7.549255   6.990822   6.033485   5.504714   6.450369
    23  C    6.678079   6.217545   5.215106   4.632937   5.734378
    24  H    6.371764   6.032933   4.606182   3.934352   5.017224
    25  O    6.168015   5.077053   5.956022   6.145521   6.455762
    26  C    5.435493   4.614240   4.383655   4.301722   4.837448
    27  H    7.176875   6.605269   6.555945   6.146099   7.321575
    28  N    4.689715   4.020029   3.198996   3.162034   3.483839
    29  C    5.052048   4.015948   4.664687   4.862308   5.171743
    30  O    4.018931   2.902463   4.031351   4.441399   4.556349
    31  H    6.159600   5.012616   6.296615   6.603911   6.806150
    32  H    7.126073   6.776003   5.770369   5.087188   6.374383
    33  Cl   4.135114   3.431890   3.449504   4.209916   3.110706
    34  H    3.427775   4.307892   2.550078   2.791895   2.318392
    35  H    2.080006   3.001057   2.088093   2.179093   2.837124
    36  O    1.296722   2.199403   3.597814   4.267426   4.159267
    37  H    1.867208   2.286734   4.275289   4.986206   4.843437
    38  H    6.447303   5.588285   5.274653   5.169644   5.602261
    39  H    5.212757   4.497458   3.650224   3.730003   3.670152
    40  H    4.975537   4.522768   3.126709   2.789778   3.395313
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.329283   0.000000
    18  H    4.798177   2.464353   0.000000
    19  H    5.500581   3.048204   1.757828   0.000000
    20  C    4.892685   2.133328   1.083392   1.086451   0.000000
    21  C    3.739824   1.088584   2.184826   2.170177   1.525110
    22  H    5.302640   3.049453   3.793338   2.627512   2.766983
    23  C    4.658846   2.140345   3.459023   2.797586   2.497228
    24  H    4.386086   2.504420   4.334126   3.815940   3.468686
    25  O    4.043738   3.651024   2.566604   2.970251   3.003625
    26  C    2.936751   2.141083   2.874847   2.799908   2.558364
    27  H    5.628317   2.481012   1.749280   1.755127   1.084425
    28  N    2.057014   2.636124   4.164153   4.205165   3.847356
    29  C    2.785322   2.806318   2.714139   3.259879   2.974913
    30  O    2.048894   3.198599   3.474945   4.358410   3.888797
    31  H    4.316616   4.301312   3.066411   3.763011   3.727262
    32  H    5.416048   2.473995   3.670239   3.104153   2.692668
    33  Cl   2.428460   5.540918   6.702451   7.117556   6.780846
    34  H    4.487503   6.398621   8.580204   9.280164   8.491689
    35  H    3.560432   4.653110   6.669372   7.655567   6.721258
    36  O    4.028823   5.907122   7.212414   8.532683   7.629667
    37  H    4.286239   6.151030   7.140545   8.557838   7.681275
    38  H    3.829244   3.031378   3.306536   2.661094   2.846558
    39  H    2.493144   3.615284   4.902334   4.752641   4.580967
    40  H    2.645178   2.607100   4.533631   4.428331   4.027164
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.164867   0.000000
    23  C    1.527169   1.086535   0.000000
    24  H    2.198660   1.757759   1.085199   0.000000
    25  O    3.173038   4.526851   4.472654   5.052681   0.000000
    26  C    1.547013   2.772813   2.516124   2.800537   2.374469
    27  H    2.139788   3.024244   2.663106   3.664749   4.056035
    28  N    2.492436   3.446725   3.026754   2.744441   3.532091
    29  C    2.537618   4.146153   3.868515   4.234483   1.296572
    30  O    3.311137   5.107791   4.657196   4.846105   2.204295
    31  H    3.984542   5.471893   5.361734   5.922223   0.961584
    32  H    2.146857   1.757110   1.084468   1.742144   5.202585
    33  Cl   5.657099   6.754645   6.390895   5.995538   5.119155
    34  H    7.146720   8.264619   7.411948   6.648130   8.478647
    35  H    5.607494   7.141901   6.149806   5.669228   7.045831
    36  O    6.804628   8.696134   7.787425   7.527704   7.114993
    37  H    7.004285   8.993791   8.124771   7.972482   6.930540
    38  H    2.156522   2.506706   2.697658   3.058336   2.500558
    39  H    3.322326   3.881470   3.696343   3.350256   3.813739
    40  H    2.529047   3.101470   2.576378   1.986674   4.352871
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.484153   0.000000
    28  N    1.474359   4.624566   0.000000
    29  C    1.508841   3.994030   2.377072   0.000000
    30  O    2.385348   4.804205   2.627736   1.215101   0.000000
    31  H    3.215145   4.718903   4.213143   1.867745   2.296492
    32  H    3.458708   2.401135   3.990326   4.670871   5.411445
    33  Cl   4.392932   7.664622   3.366222   4.131428   3.460855
    34  H    6.908641   8.834111   5.652634   7.194743   6.459930
    35  H    5.712243   6.948197   4.857319   5.836991   5.110890
    36  O    6.602343   8.029706   5.954798   6.096615   5.018120
    37  H    6.747649   8.124795   6.253274   6.036062   4.906665
    38  H    1.085007   3.791550   2.120901   2.112472   3.163802
    39  H    2.054942   5.425015   1.010191   2.801644   3.052493
    40  H    2.054970   4.620135   1.007233   3.239381   3.523333
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.047542   0.000000
    33  Cl   5.255290   7.322686   0.000000
    34  H    8.752881   7.814142   5.121582   0.000000
    35  H    7.274126   6.385983   5.259498   2.495202   0.000000
    36  O    6.989511   8.142149   5.230619   3.966967   2.639558
    37  H    6.679928   8.498984   5.403304   4.878570   3.499155
    38  H    3.426469   3.701089   4.847933   7.759508   6.731413
    39  H    4.467177   4.730973   2.952276   5.956294   5.524746
    40  H    5.093913   3.477779   4.016047   5.410747   4.713520
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961474   0.000000
    38  H    7.632452   7.759758   0.000000
    39  H    6.494827   6.776915   2.268956   0.000000
    40  H    6.236487   6.659338   2.593205   1.610683   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.34D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.416471   -1.112544   -0.082697
      2          6           0       -3.822741   -0.896743   -0.684335
      3          6           0       -4.895827   -1.740706   -0.006544
      4          1           0       -4.612281   -2.788576    0.023665
      5          1           0       -5.820237   -1.661406   -0.569478
      6          1           0       -5.091486   -1.410264    1.006500
      7          6           0       -4.214361    0.576755   -0.737946
      8          1           0       -3.462321    1.194829   -1.220218
      9          1           0       -4.384784    0.974091    0.259314
     10          1           0       -5.136761    0.690168   -1.297065
     11          6           0       -2.180455   -0.416177    1.236106
     12          8           0       -1.226742    0.312435    1.431195
     13          7           0       -1.341036   -0.693105   -1.003909
     14          1           0       -0.954838   -1.503049   -1.461824
     15          1           0       -1.715745   -0.108993   -1.737201
     16         29           0        0.085725    0.471308   -0.091574
     17          1           0        2.356804   -1.950120    0.159451
     18          1           0        4.118473   -1.341825    1.771757
     19          1           0        5.295071   -1.202027    0.473283
     20          6           0        4.381385   -1.701015    0.784034
     21          6           0        3.264082   -1.494463   -0.233282
     22          1           0        4.520397   -1.739711   -1.979184
     23          6           0        3.627178   -2.182689   -1.547341
     24          1           0        2.837806   -2.141516   -2.290881
     25          8           0        3.776410    1.175091    1.403536
     26          6           0        2.956881   -0.000142   -0.489953
     27          1           0        4.592285   -2.761549    0.866292
     28          7           0        1.728698    0.160515   -1.289636
     29          6           0        2.712084    0.761406    0.789392
     30          8           0        1.590294    0.973899    1.205208
     31          1           0        3.543757    1.637630    2.213829
     32          1           0        3.828511   -3.231888   -1.361011
     33         17           0       -0.509726    2.654583   -0.972573
     34          1           0       -3.725900   -1.263594   -1.703814
     35          1           0       -2.290935   -2.170920    0.124756
     36          8           0       -3.052371   -0.673550    2.160774
     37          1           0       -2.828993   -0.214268    2.975387
     38          1           0        3.808141    0.450453   -0.989513
     39          1           0        1.779623    1.005274   -1.841246
     40          1           0        1.637850   -0.595541   -1.948912
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5454998      0.1864415      0.1732386
 Leave Link  202 at Wed Jul 21 19:18:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.9875836013 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2753
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.27D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     168
 GePol: Fraction of low-weight points (<1% of avg)   =       6.10%
 GePol: Cavity surface area                          =    371.033 Ang**2
 GePol: Cavity volume                                =    401.478 Ang**3
 Leave Link  301 at Wed Jul 21 19:18:13 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.13D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   597   597   597   597   597 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Jul 21 19:18:14 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 19:18:14 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2290.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.004482    0.001241   -0.001262 Ang=   0.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75199179209    
 Leave Link  401 at Wed Jul 21 19:18:20 2021, MaxMem=  4294967296 cpu:        90.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22737027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for    161.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.42D-15 for   1805   1559.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for    127.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.72D-11 for   2393   2092.
 E= -2905.09858230537    
 DIIS: error= 7.90D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09858230537     IErMin= 1 ErrMin= 7.90D-04
 ErrMax= 7.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-03 BMatP= 7.67D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.90D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.01D-03 MaxDP=1.03D-01              OVMax= 8.07D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.01D-03    CP:  1.00D+00
 E= -2905.10105697041     Delta-E=       -0.002474665039 Rises=F Damp=F
 DIIS: error= 1.79D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10105697041     IErMin= 2 ErrMin= 1.79D-04
 ErrMax= 1.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 7.67D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03
 Coeff-Com: -0.371D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.370D-01 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.63D-05 MaxDP=1.75D-02 DE=-2.47D-03 OVMax= 1.82D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.26D-05    CP:  1.00D+00  1.04D+00
 E= -2905.10113330379     Delta-E=       -0.000076333377 Rises=F Damp=F
 DIIS: error= 1.96D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10113330379     IErMin= 2 ErrMin= 1.79D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 3.03D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
 Coeff-Com: -0.526D-01 0.455D+00 0.597D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.525D-01 0.454D+00 0.598D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.85D-05 MaxDP=1.86D-02 DE=-7.63D-05 OVMax= 9.45D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.32D-05    CP:  1.00D+00  1.05D+00  7.65D-01
 E= -2905.10116766077     Delta-E=       -0.000034356980 Rises=F Damp=F
 DIIS: error= 6.01D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10116766077     IErMin= 4 ErrMin= 6.01D-05
 ErrMax= 6.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.76D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-01 0.935D-01 0.244D+00 0.681D+00
 Coeff:     -0.180D-01 0.935D-01 0.244D+00 0.681D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.77D-06 MaxDP=8.87D-04 DE=-3.44D-05 OVMax= 6.30D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.42D-06    CP:  1.00D+00  1.05D+00  8.16D-01  1.04D+00
 E= -2905.10117186692     Delta-E=       -0.000004206154 Rises=F Damp=F
 DIIS: error= 4.97D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10117186692     IErMin= 5 ErrMin= 4.97D-05
 ErrMax= 4.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 1.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.878D-03-0.340D-01 0.140D-01 0.313D+00 0.706D+00
 Coeff:      0.878D-03-0.340D-01 0.140D-01 0.313D+00 0.706D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.87D-06 MaxDP=5.97D-04 DE=-4.21D-06 OVMax= 6.13D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.64D-06    CP:  1.00D+00  1.05D+00  8.40D-01  1.08D+00  9.91D-01
 E= -2905.10117429947     Delta-E=       -0.000002432545 Rises=F Damp=F
 DIIS: error= 4.53D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10117429947     IErMin= 6 ErrMin= 4.53D-05
 ErrMax= 4.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 3.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-02-0.200D-01-0.241D-01 0.160D-01 0.196D+00 0.830D+00
 Coeff:      0.219D-02-0.200D-01-0.241D-01 0.160D-01 0.196D+00 0.830D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.95D-06 MaxDP=9.28D-04 DE=-2.43D-06 OVMax= 6.63D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.00D+00  1.05D+00  8.44D-01  1.12D+00  1.17D+00
                    CP:  1.40D+00
 E= -2905.10117630704     Delta-E=       -0.000002007569 Rises=F Damp=F
 DIIS: error= 4.17D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10117630704     IErMin= 7 ErrMin= 4.17D-05
 ErrMax= 4.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-03 0.268D-01-0.197D-01-0.277D+00-0.602D+00 0.347D+00
 Coeff-Com:  0.153D+01
 Coeff:     -0.417D-03 0.268D-01-0.197D-01-0.277D+00-0.602D+00 0.347D+00
 Coeff:      0.153D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.10D-06 MaxDP=7.16D-04 DE=-2.01D-06 OVMax= 1.63D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.94D-06    CP:  1.00D+00  1.05D+00  8.50D-01  1.19D+00  1.59D+00
                    CP:  2.34D+00  2.42D+00
 E= -2905.10118056764     Delta-E=       -0.000004260602 Rises=F Damp=F
 DIIS: error= 3.42D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10118056764     IErMin= 8 ErrMin= 3.42D-05
 ErrMax= 3.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-07 BMatP= 1.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-02 0.484D-01 0.125D-01-0.251D+00-0.763D+00-0.901D+00
 Coeff-Com:  0.135D+01 0.150D+01
 Coeff:     -0.286D-02 0.484D-01 0.125D-01-0.251D+00-0.763D+00-0.901D+00
 Coeff:      0.135D+01 0.150D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.28D-03 DE=-4.26D-06 OVMax= 3.10D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.84D-06    CP:  1.00D+00  1.05D+00  8.67D-01  1.28D+00  2.22D+00
                    CP:  3.00D+00  3.00D+00  2.48D+00
 E= -2905.10118621317     Delta-E=       -0.000005645531 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10118621317     IErMin= 9 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-07 BMatP= 9.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-02 0.174D-01 0.281D-01 0.349D-01-0.108D+00-0.103D+01
 Coeff-Com: -0.104D+00 0.104D+01 0.113D+01
 Coeff:     -0.205D-02 0.174D-01 0.281D-01 0.349D-01-0.108D+00-0.103D+01
 Coeff:     -0.104D+00 0.104D+01 0.113D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=1.41D-03 DE=-5.65D-06 OVMax= 3.12D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.02D-06    CP:  1.00D+00  1.05D+00  8.84D-01  1.37D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.29D+00
 E= -2905.10118888060     Delta-E=       -0.000002667429 Rises=F Damp=F
 DIIS: error= 9.62D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10118888060     IErMin=10 ErrMin= 9.62D-06
 ErrMax= 9.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 4.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.422D-03-0.995D-02-0.547D-03 0.701D-01 0.181D+00 0.741D-01
 Coeff-Com: -0.371D+00-0.218D+00 0.185D+00 0.109D+01
 Coeff:      0.422D-03-0.995D-02-0.547D-03 0.701D-01 0.181D+00 0.741D-01
 Coeff:     -0.371D+00-0.218D+00 0.185D+00 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.39D-06 MaxDP=3.78D-04 DE=-2.67D-06 OVMax= 9.58D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  1.00D+00  1.05D+00  8.91D-01  1.39D+00  2.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.35D+00
 E= -2905.10118914425     Delta-E=       -0.000000263649 Rises=F Damp=F
 DIIS: error= 6.78D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10118914425     IErMin=11 ErrMin= 6.78D-06
 ErrMax= 6.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 6.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-03-0.358D-02-0.364D-02 0.675D-02 0.422D-01 0.140D+00
 Coeff-Com: -0.433D-01-0.165D+00-0.121D+00 0.189D+00 0.959D+00
 Coeff:      0.292D-03-0.358D-02-0.364D-02 0.675D-02 0.422D-01 0.140D+00
 Coeff:     -0.433D-01-0.165D+00-0.121D+00 0.189D+00 0.959D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.85D-07 MaxDP=2.10D-04 DE=-2.64D-07 OVMax= 2.28D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.30D-07    CP:  1.00D+00  1.05D+00  8.91D-01  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.41D+00
                    CP:  1.11D+00
 E= -2905.10118919583     Delta-E=       -0.000000051579 Rises=F Damp=F
 DIIS: error= 5.83D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10118919583     IErMin=12 ErrMin= 5.83D-06
 ErrMax= 5.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 2.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-03 0.391D-02-0.294D-03-0.295D-01-0.709D-01-0.203D-01
 Coeff-Com:  0.172D+00 0.575D-01-0.101D+00-0.435D+00 0.228D+00 0.120D+01
 Coeff:     -0.147D-03 0.391D-02-0.294D-03-0.295D-01-0.709D-01-0.203D-01
 Coeff:      0.172D+00 0.575D-01-0.101D+00-0.435D+00 0.228D+00 0.120D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.51D-07 MaxDP=8.37D-05 DE=-5.16D-08 OVMax= 2.02D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.68D-07    CP:  1.00D+00  1.05D+00  8.93D-01  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.45D+00
                    CP:  1.26D+00  1.62D+00
 E= -2905.10118924781     Delta-E=       -0.000000051985 Rises=F Damp=F
 DIIS: error= 5.02D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10118924781     IErMin=13 ErrMin= 5.02D-06
 ErrMax= 5.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-03 0.255D-02 0.339D-02 0.112D-02-0.250D-01-0.120D+00
 Coeff-Com:  0.532D-02 0.134D+00 0.122D+00-0.348D-01-0.106D+01-0.453D+00
 Coeff-Com:  0.243D+01
 Coeff:     -0.252D-03 0.255D-02 0.339D-02 0.112D-02-0.250D-01-0.120D+00
 Coeff:      0.532D-02 0.134D+00 0.122D+00-0.348D-01-0.106D+01-0.453D+00
 Coeff:      0.243D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=1.92D-04 DE=-5.20D-08 OVMax= 3.97D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.01D-07    CP:  1.00D+00  1.05D+00  8.95D-01  1.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.53D+00
                    CP:  1.39D+00  3.00D+00  2.73D+00
 E= -2905.10118933414     Delta-E=       -0.000000086326 Rises=F Damp=F
 DIIS: error= 3.20D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10118933414     IErMin=14 ErrMin= 3.20D-06
 ErrMax= 3.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 1.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-04-0.247D-02 0.145D-02 0.268D-01 0.514D-01-0.210D-01
 Coeff-Com: -0.163D+00 0.185D-01 0.126D+00 0.367D+00-0.797D+00-0.128D+01
 Coeff-Com:  0.128D+01 0.139D+01
 Coeff:      0.455D-04-0.247D-02 0.145D-02 0.268D-01 0.514D-01-0.210D-01
 Coeff:     -0.163D+00 0.185D-01 0.126D+00 0.367D+00-0.797D+00-0.128D+01
 Coeff:      0.128D+01 0.139D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.19D-04 DE=-8.63D-08 OVMax= 4.42D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.00D+00  1.05D+00  8.97D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.66D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  2.43D+00
 E= -2905.10118938468     Delta-E=       -0.000000050547 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10118938468     IErMin=15 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 6.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.845D-04-0.168D-02-0.503D-03 0.992D-02 0.282D-01 0.314D-01
 Coeff-Com: -0.724D-01-0.294D-01 0.112D-01 0.163D+00-0.127D-01-0.358D+00
 Coeff-Com: -0.280D+00 0.619D+00 0.891D+00
 Coeff:      0.845D-04-0.168D-02-0.503D-03 0.992D-02 0.282D-01 0.314D-01
 Coeff:     -0.724D-01-0.294D-01 0.112D-01 0.163D+00-0.127D-01-0.358D+00
 Coeff:     -0.280D+00 0.619D+00 0.891D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.67D-07 MaxDP=6.96D-05 DE=-5.05D-08 OVMax= 1.63D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.00D+00  1.05D+00  8.98D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  2.95D+00  1.37D+00
 E= -2905.10118939103     Delta-E=       -0.000000006343 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10118939103     IErMin=16 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.298D-04-0.237D-03-0.478D-03-0.923D-03 0.236D-02 0.161D-01
 Coeff-Com:  0.160D-02-0.154D-01-0.194D-01-0.762D-02 0.142D+00 0.121D+00
 Coeff-Com: -0.355D+00-0.497D-01 0.350D+00 0.817D+00
 Coeff:      0.298D-04-0.237D-03-0.478D-03-0.923D-03 0.236D-02 0.161D-01
 Coeff:      0.160D-02-0.154D-01-0.194D-01-0.762D-02 0.142D+00 0.121D+00
 Coeff:     -0.355D+00-0.497D-01 0.350D+00 0.817D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=2.94D-05 DE=-6.34D-09 OVMax= 4.23D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.40D-08    CP:  1.00D+00  1.05D+00  8.99D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.11D+00
 E= -2905.10118939155     Delta-E=       -0.000000000523 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10118939155     IErMin=17 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 3.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-04 0.398D-03-0.329D-04-0.307D-02-0.718D-02-0.323D-02
 Coeff-Com:  0.193D-01 0.394D-02-0.952D-02-0.446D-01 0.608D-01 0.148D+00
 Coeff-Com: -0.681D-01-0.202D+00-0.104D+00 0.325D+00 0.884D+00
 Coeff:     -0.154D-04 0.398D-03-0.329D-04-0.307D-02-0.718D-02-0.323D-02
 Coeff:      0.193D-01 0.394D-02-0.952D-02-0.446D-01 0.608D-01 0.148D+00
 Coeff:     -0.681D-01-0.202D+00-0.104D+00 0.325D+00 0.884D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.75D-08 MaxDP=1.44D-05 DE=-5.23D-10 OVMax= 1.71D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.49D-08    CP:  1.00D+00  1.05D+00  8.99D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.22D+00  1.52D+00
 E= -2905.10118939176     Delta-E=       -0.000000000210 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10118939176     IErMin=18 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-05 0.362D-05 0.667D-04 0.428D-03-0.145D-03-0.107D-02
 Coeff-Com: -0.261D-02 0.279D-02 0.241D-02 0.474D-02-0.281D-01-0.318D-01
 Coeff-Com:  0.727D-01 0.187D-01-0.630D-01-0.200D+00-0.284D-01 0.125D+01
 Coeff:     -0.311D-05 0.362D-05 0.667D-04 0.428D-03-0.145D-03-0.107D-02
 Coeff:     -0.261D-02 0.279D-02 0.241D-02 0.474D-02-0.281D-01-0.318D-01
 Coeff:      0.727D-01 0.187D-01-0.630D-01-0.200D+00-0.284D-01 0.125D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.90D-08 MaxDP=8.71D-06 DE=-2.10D-10 OVMax= 5.84D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.32D-08    CP:  1.00D+00  1.05D+00  8.99D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.29D+00  1.73D+00  1.35D+00
 E= -2905.10118939177     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10118939177     IErMin=19 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-05-0.104D-03 0.232D-04 0.889D-03 0.186D-02 0.437D-03
 Coeff-Com: -0.537D-02-0.619D-03 0.329D-02 0.127D-01-0.234D-01-0.479D-01
 Coeff-Com:  0.370D-01 0.600D-01 0.104D-01-0.143D+00-0.251D+00 0.367D+00
 Coeff-Com:  0.978D+00
 Coeff:      0.360D-05-0.104D-03 0.232D-04 0.889D-03 0.186D-02 0.437D-03
 Coeff:     -0.537D-02-0.619D-03 0.329D-02 0.127D-01-0.234D-01-0.479D-01
 Coeff:      0.370D-01 0.600D-01 0.104D-01-0.143D+00-0.251D+00 0.367D+00
 Coeff:      0.978D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=4.68D-06 DE=-7.28D-12 OVMax= 3.47D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.51D-09    CP:  1.00D+00  1.05D+00  8.99D-01  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.30D+00  1.82D+00  1.58D+00  1.39D+00
 E= -2905.10118939186     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 1.40D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10118939186     IErMin=20 ErrMin= 1.40D-07
 ErrMax= 1.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-05 0.504D-04-0.205D-04-0.560D-03-0.634D-03-0.533D-03
 Coeff-Com:  0.402D-02-0.127D-02-0.143D-02-0.748D-02 0.192D-01 0.300D-01
 Coeff-Com: -0.449D-01-0.256D-01 0.274D-01 0.148D+00 0.818D-01-0.772D+00
 Coeff-Com: -0.277D+00 0.182D+01
 Coeff:     -0.120D-05 0.504D-04-0.205D-04-0.560D-03-0.634D-03-0.533D-03
 Coeff:      0.402D-02-0.127D-02-0.143D-02-0.748D-02 0.192D-01 0.300D-01
 Coeff:     -0.449D-01-0.256D-01 0.274D-01 0.148D+00 0.818D-01-0.772D+00
 Coeff:     -0.277D+00 0.182D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=4.03D-06 DE=-9.00D-11 OVMax= 5.42D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10118939191     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10118939191     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 8.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04-0.230D-04-0.315D-03-0.774D-03 0.414D-03 0.152D-02
 Coeff-Com:  0.359D-03-0.187D-02-0.416D-02 0.124D-01 0.206D-01-0.187D-01
 Coeff-Com: -0.284D-01-0.408D-02 0.603D-01 0.127D+00-0.146D+00-0.528D+00
 Coeff-Com: -0.153D+00 0.166D+01
 Coeff:      0.300D-04-0.230D-04-0.315D-03-0.774D-03 0.414D-03 0.152D-02
 Coeff:      0.359D-03-0.187D-02-0.416D-02 0.124D-01 0.206D-01-0.187D-01
 Coeff:     -0.284D-01-0.408D-02 0.603D-01 0.127D+00-0.146D+00-0.528D+00
 Coeff:     -0.153D+00 0.166D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=6.19D-06 DE=-5.09D-11 OVMax= 5.57D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.36D-08    CP:  1.00D+00
 E= -2905.10118939178     Delta-E=        0.000000000130 Rises=F Damp=F
 DIIS: error= 6.83D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10118939191     IErMin=20 ErrMin= 6.83D-08
 ErrMax= 6.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 4.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-04 0.141D-03-0.121D-03 0.217D-03-0.145D-02 0.118D-02
 Coeff-Com:  0.305D-03 0.237D-02-0.909D-02-0.113D-01 0.231D-01 0.787D-02
 Coeff-Com: -0.182D-01-0.755D-01-0.159D-01 0.436D+00 0.657D-01-0.115D+01
 Coeff-Com:  0.251D+00 0.149D+01
 Coeff:      0.114D-04 0.141D-03-0.121D-03 0.217D-03-0.145D-02 0.118D-02
 Coeff:      0.305D-03 0.237D-02-0.909D-02-0.113D-01 0.231D-01 0.787D-02
 Coeff:     -0.182D-01-0.755D-01-0.159D-01 0.436D+00 0.657D-01-0.115D+01
 Coeff:      0.251D+00 0.149D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.79D-06 DE= 1.30D-10 OVMax= 5.13D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.32D-09    CP:  1.00D+00  1.65D+00
 E= -2905.10118939175     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 3.53D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10118939191     IErMin=20 ErrMin= 3.53D-08
 ErrMax= 3.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-13 BMatP= 2.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-04 0.103D-03-0.105D-03-0.185D-03-0.400D-04 0.554D-03
 Coeff-Com:  0.812D-03-0.615D-02-0.731D-02 0.958D-02 0.124D-01-0.155D-02
 Coeff-Com: -0.362D-01-0.605D-01 0.133D+00 0.299D+00-0.107D+00-0.978D+00
 Coeff-Com:  0.413D+00 0.133D+01
 Coeff:      0.167D-04 0.103D-03-0.105D-03-0.185D-03-0.400D-04 0.554D-03
 Coeff:      0.812D-03-0.615D-02-0.731D-02 0.958D-02 0.124D-01-0.155D-02
 Coeff:     -0.362D-01-0.605D-01 0.133D+00 0.299D+00-0.107D+00-0.978D+00
 Coeff:      0.413D+00 0.133D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=2.47D-06 DE= 3.37D-11 OVMax= 3.83D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.56D-09    CP:  1.00D+00  1.92D+00  2.20D+00
 E= -2905.10118939172     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10118939191     IErMin=20 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 9.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.914D-04-0.823D-04 0.137D-03-0.236D-03 0.115D-03-0.202D-03
 Coeff-Com:  0.683D-03 0.720D-03-0.350D-02 0.998D-03 0.503D-02 0.125D-01
 Coeff-Com: -0.812D-02-0.908D-01 0.353D-01 0.287D+00-0.236D+00-0.326D+00
 Coeff-Com:  0.207D+00 0.112D+01
 Coeff:      0.914D-04-0.823D-04 0.137D-03-0.236D-03 0.115D-03-0.202D-03
 Coeff:      0.683D-03 0.720D-03-0.350D-02 0.998D-03 0.503D-02 0.125D-01
 Coeff:     -0.812D-02-0.908D-01 0.353D-01 0.287D+00-0.236D+00-0.326D+00
 Coeff:      0.207D+00 0.112D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.78D-09 MaxDP=1.20D-06 DE= 2.82D-11 OVMax= 1.27D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.20D-09    CP:  1.00D+00  2.09D+00  2.50D+00  1.18D+00
 E= -2905.10118939181     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 2.79D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10118939191     IErMin=20 ErrMin= 2.79D-09
 ErrMax= 2.79D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-14 BMatP= 1.79D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-04 0.598D-04-0.266D-04-0.673D-04-0.236D-03 0.153D-02
 Coeff-Com:  0.176D-02-0.317D-02-0.238D-02 0.201D-02 0.121D-01 0.102D-01
 Coeff-Com: -0.600D-01-0.549D-01 0.122D+00 0.133D+00-0.192D+00-0.228D+00
 Coeff-Com:  0.364D+00 0.894D+00
 Coeff:     -0.167D-04 0.598D-04-0.266D-04-0.673D-04-0.236D-03 0.153D-02
 Coeff:      0.176D-02-0.317D-02-0.238D-02 0.201D-02 0.121D-01 0.102D-01
 Coeff:     -0.600D-01-0.549D-01 0.122D+00 0.133D+00-0.192D+00-0.228D+00
 Coeff:      0.364D+00 0.894D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.86D-09 MaxDP=3.87D-07 DE=-9.37D-11 OVMax= 2.97D-07

 Error on total polarization charges =  0.01698
 SCF Done:  E(UBHandHLYP) =  -2905.10118939     A.U. after   25 cycles
            NFock= 25  Conv=0.19D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900693288369D+03 PE=-1.120581661792D+04 EE= 3.234034556555D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 21 19:30:50 2021, MaxMem=  4294967296 cpu:     11919.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10492079D+03


 **** Warning!!: The largest beta MO coefficient is  0.10515588D+03

 Leave Link  801 at Wed Jul 21 19:30:50 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Jul 21 19:30:52 2021, MaxMem=  4294967296 cpu:        23.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 19:30:52 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 19:45:49 2021, MaxMem=  4294967296 cpu:     14303.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 1.57D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.31D+01 6.62D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-01 7.89D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.71D-03 4.40D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.77D-05 6.94D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.95D-07 4.77D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.61D-09 3.84D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.08D-11 2.74D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.67D-13 2.69D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.00D-15 4.20D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.65D-16 1.69D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.03 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 21:18:51 2021, MaxMem=  4294967296 cpu:     89012.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Wed Jul 21 21:19:13 2021, MaxMem=  4294967296 cpu:       333.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 21:19:13 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 21:29:27 2021, MaxMem=  4294967296 cpu:      9816.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.31377834D+00-4.62318831D+00 1.44823531D-01
 Polarizability= 2.38189116D+02 3.23654434D+00 2.08712254D+02
                 3.79681652D-01 3.34248011D+00 2.04173807D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000035705   -0.000060047   -0.000017279
      2        6          -0.000009947   -0.000031389   -0.000011947
      3        6           0.000000446    0.000001194    0.000001480
      4        1          -0.000002571    0.000001737    0.000006362
      5        1           0.000001115    0.000004096    0.000004826
      6        1           0.000000083    0.000008047    0.000003136
      7        6          -0.000002883    0.000002080    0.000009515
      8        1           0.000021340    0.000000162    0.000009210
      9        1          -0.000000047    0.000021564   -0.000000323
     10        1          -0.000001659    0.000005293    0.000002891
     11        6          -0.000528237   -0.000380578   -0.000170605
     12        8           0.000497248    0.000251218   -0.000028765
     13        7          -0.000061658    0.000003804   -0.000050458
     14        1          -0.000096381   -0.000058357   -0.000046655
     15        1          -0.000025232    0.000074004    0.000070959
     16       29           0.000628081    0.000108426    0.000347026
     17        1          -0.000208419    0.000106594   -0.000063203
     18        1          -0.000005996    0.000001383    0.000002959
     19        1           0.000000599   -0.000007513    0.000011549
     20        6          -0.000015737    0.000022030    0.000019306
     21        6           0.000064943    0.000071486   -0.000087518
     22        1           0.000059320   -0.000053675    0.000014181
     23        6           0.000029125    0.000000615    0.000067436
     24        1           0.000055020    0.000043724   -0.000059786
     25        8           0.000281733    0.000025009    0.000121559
     26        6           0.000034895    0.000042421    0.000046234
     27        1          -0.000002485   -0.000001425   -0.000004790
     28        7          -0.000101783    0.000108304   -0.000149535
     29        6           0.001174255   -0.000344816   -0.000613902
     30        8          -0.001511372    0.000258511    0.000519627
     31        1           0.000006000   -0.000019384   -0.000013376
     32        1          -0.000052710   -0.000017641   -0.000007073
     33       17           0.000048260   -0.000001979    0.000002022
     34        1          -0.000005564    0.000020040    0.000007659
     35        1           0.000045214    0.000020808    0.000040970
     36        8          -0.000136679   -0.000039529    0.000104973
     37        1          -0.000003053   -0.000010087   -0.000005072
     38        1          -0.000087971    0.000118490   -0.000032732
     39        1          -0.000092834   -0.000201830   -0.000246452
     40        1           0.000041246   -0.000092789    0.000195589
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001511372 RMS     0.000228990
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 21:29:27 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001300653 RMS     0.000117691
 Search for a local minimum.
 Step number   2 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11769D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.74D-04 DEPred=-9.70D-04 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 2.48D-01 DXNew= 5.0454D-01 7.4444D-01
 Trust test= 1.00D+00 RLast= 2.48D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00061   0.00105   0.00162   0.00215   0.00289
     Eigenvalues ---    0.00303   0.00319   0.00331   0.00367   0.00382
     Eigenvalues ---    0.00508   0.00648   0.00883   0.01084   0.01389
     Eigenvalues ---    0.01708   0.01746   0.02060   0.02073   0.02955
     Eigenvalues ---    0.03202   0.03337   0.03581   0.03600   0.03759
     Eigenvalues ---    0.03859   0.04229   0.04340   0.04416   0.04554
     Eigenvalues ---    0.04581   0.04685   0.04730   0.04733   0.04787
     Eigenvalues ---    0.04828   0.04847   0.04869   0.04897   0.04967
     Eigenvalues ---    0.05035   0.05061   0.05205   0.05255   0.05364
     Eigenvalues ---    0.05502   0.05808   0.05917   0.06410   0.07533
     Eigenvalues ---    0.08063   0.09302   0.09532   0.12650   0.12713
     Eigenvalues ---    0.12903   0.13042   0.13108   0.13309   0.13767
     Eigenvalues ---    0.14290   0.14655   0.15176   0.15263   0.15691
     Eigenvalues ---    0.15850   0.16148   0.16198   0.16927   0.17469
     Eigenvalues ---    0.18988   0.19369   0.19503   0.20229   0.21365
     Eigenvalues ---    0.22720   0.24300   0.24994   0.27490   0.27817
     Eigenvalues ---    0.30073   0.30443   0.31333   0.31523   0.31783
     Eigenvalues ---    0.32219   0.33577   0.34266   0.34976   0.34996
     Eigenvalues ---    0.35088   0.35121   0.35184   0.35230   0.35316
     Eigenvalues ---    0.35374   0.35635   0.35712   0.35957   0.36085
     Eigenvalues ---    0.36205   0.36249   0.36560   0.37004   0.46749
     Eigenvalues ---    0.46995   0.47762   0.48043   0.49966   0.50421
     Eigenvalues ---    0.54994   0.55053   0.80524   0.81736
 RFO step:  Lambda=-2.07009722D-04 EMin= 6.12187128D-04
 Quintic linear search produced a step of  0.07899.
 Iteration  1 RMS(Cart)=  0.07652165 RMS(Int)=  0.00265126
 Iteration  2 RMS(Cart)=  0.00391920 RMS(Int)=  0.00006816
 Iteration  3 RMS(Cart)=  0.00000860 RMS(Int)=  0.00006780
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006780
 ITry= 1 IFail=0 DXMaxC= 4.98D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91908   0.00000  -0.00004  -0.00011  -0.00015   2.91893
    R2        2.85334  -0.00001   0.00006  -0.00063  -0.00050   2.85284
    R3        2.79087   0.00006   0.00012  -0.00027  -0.00013   2.79073
    R4        2.05186  -0.00001   0.00000   0.00001   0.00000   2.05186
    R5        2.88032   0.00000   0.00000  -0.00010  -0.00011   2.88021
    R6        2.88296   0.00002   0.00001   0.00022   0.00023   2.88318
    R7        2.05563  -0.00001   0.00000  -0.00001  -0.00001   2.05562
    R8        2.05220   0.00000   0.00000  -0.00001   0.00000   2.05219
    R9        2.05078   0.00000   0.00000   0.00003   0.00003   2.05081
   R10        2.04731   0.00000   0.00001   0.00006   0.00007   2.04738
   R11        2.05291   0.00001   0.00001   0.00013   0.00014   2.05305
   R12        2.05402   0.00000   0.00000  -0.00004  -0.00004   2.05399
   R13        2.04955   0.00000  -0.00001  -0.00003  -0.00003   2.04951
   R14        2.29779   0.00075   0.00169  -0.00126   0.00046   2.29825
   R15        2.45045   0.00017   0.00075  -0.00029   0.00046   2.45091
   R16        3.81080   0.00000   0.00083   0.00796   0.00875   3.81955
   R17        1.90370   0.00003   0.00000   0.00008   0.00008   1.90378
   R18        1.90788   0.00000  -0.00001   0.00018   0.00017   1.90805
   R19        3.88377   0.00017  -0.00097  -0.00401  -0.00503   3.87874
   R20        3.88719   0.00017   0.00113   0.00824   0.00937   3.89656
   R21        3.87185  -0.00011  -0.00090  -0.01948  -0.02037   3.85148
   R22        4.58912  -0.00001   0.00036   0.00556   0.00592   4.59504
   R23        2.05713   0.00011   0.00000   0.00052   0.00052   2.05764
   R24        2.04731   0.00001   0.00001   0.00107   0.00108   2.04839
   R25        2.05310  -0.00001  -0.00001  -0.00070  -0.00071   2.05239
   R26        2.88204   0.00001   0.00002  -0.00097  -0.00095   2.88109
   R27        2.04927   0.00000   0.00001   0.00009   0.00010   2.04937
   R28        2.88593   0.00001   0.00002  -0.00106  -0.00104   2.88489
   R29        2.92343  -0.00020  -0.00012   0.00106   0.00094   2.92437
   R30        2.05325   0.00002  -0.00002   0.00016   0.00014   2.05339
   R31        2.05073   0.00000   0.00003   0.00003   0.00005   2.05078
   R32        2.04935   0.00001   0.00002   0.00012   0.00015   2.04950
   R33        2.45017   0.00029   0.00103  -0.00143  -0.00040   2.44976
   R34        1.81713  -0.00002  -0.00005  -0.00002  -0.00007   1.81706
   R35        2.78613  -0.00001   0.00025   0.00032   0.00055   2.78669
   R36        2.85130  -0.00020   0.00000  -0.00251  -0.00251   2.84878
   R37        2.05037  -0.00001   0.00002  -0.00033  -0.00031   2.05006
   R38        1.90898  -0.00004  -0.00001  -0.00056  -0.00057   1.90842
   R39        1.90339  -0.00007   0.00008   0.00047   0.00055   1.90395
   R40        2.29621   0.00130   0.00245  -0.00011   0.00234   2.29855
   R41        1.81692  -0.00001  -0.00004   0.00002  -0.00002   1.81690
    A1        2.00210  -0.00003   0.00012  -0.00017  -0.00006   2.00204
    A2        1.96092  -0.00005  -0.00011  -0.00013  -0.00025   1.96067
    A3        1.89214   0.00005   0.00015   0.00150   0.00165   1.89380
    A4        1.87549   0.00005  -0.00003  -0.00040  -0.00040   1.87510
    A5        1.83858  -0.00002   0.00002  -0.00008  -0.00007   1.83851
    A6        1.88790   0.00000  -0.00015  -0.00078  -0.00093   1.88697
    A7        1.97184   0.00002   0.00000  -0.00010  -0.00009   1.97175
    A8        1.96309  -0.00004  -0.00005  -0.00093  -0.00098   1.96212
    A9        1.80993   0.00001  -0.00002   0.00044   0.00041   1.81035
   A10        1.94948   0.00002   0.00002   0.00019   0.00021   1.94970
   A11        1.86785   0.00000  -0.00003   0.00044   0.00040   1.86825
   A12        1.89193   0.00000   0.00008   0.00007   0.00015   1.89208
   A13        1.94210   0.00001  -0.00005  -0.00016  -0.00021   1.94189
   A14        1.90559   0.00000  -0.00001   0.00030   0.00028   1.90587
   A15        1.95419  -0.00001   0.00003  -0.00021  -0.00018   1.95401
   A16        1.88320   0.00000  -0.00004   0.00004   0.00000   1.88320
   A17        1.89173   0.00000   0.00003   0.00006   0.00009   1.89182
   A18        1.88485   0.00000   0.00004  -0.00002   0.00002   1.88487
   A19        1.96862  -0.00003   0.00004  -0.00016  -0.00011   1.96850
   A20        1.94022   0.00003  -0.00010  -0.00050  -0.00060   1.93962
   A21        1.91498   0.00000   0.00010   0.00044   0.00053   1.91552
   A22        1.88375  -0.00001  -0.00005  -0.00008  -0.00013   1.88362
   A23        1.87591   0.00001   0.00000   0.00034   0.00034   1.87625
   A24        1.87697  -0.00001   0.00001  -0.00002  -0.00001   1.87696
   A25        2.14015  -0.00008  -0.00020  -0.00040  -0.00057   2.13958
   A26        2.01106  -0.00001  -0.00017   0.00008  -0.00010   2.01096
   A27        2.13166   0.00010   0.00036   0.00032   0.00066   2.13232
   A28        2.02254  -0.00007  -0.00051  -0.00054  -0.00114   2.02140
   A29        1.91172  -0.00007   0.00023  -0.00136  -0.00113   1.91058
   A30        1.92527  -0.00002  -0.00014  -0.00063  -0.00074   1.92453
   A31        1.97092   0.00005   0.00047   0.00242   0.00280   1.97373
   A32        1.85177   0.00002   0.00045   0.00096   0.00141   1.85318
   A33        1.97269   0.00007  -0.00046   0.00572   0.00529   1.97798
   A34        1.82584  -0.00005  -0.00060  -0.00753  -0.00811   1.81773
   A35        1.40884   0.00006   0.00016  -0.00184  -0.00159   1.40725
   A36        2.81685   0.00008  -0.00041  -0.01263  -0.01317   2.80368
   A37        1.59012  -0.00007   0.00039   0.00113   0.00234   1.59246
   A38        1.75706   0.00001   0.00032   0.01019   0.01049   1.76755
   A39        1.78271  -0.00008  -0.00064  -0.00250  -0.00352   1.77920
   A40        2.76447   0.00003   0.00110   0.02842   0.02951   2.79397
   A41        1.74985  -0.00001  -0.00070  -0.02201  -0.02265   1.72720
   A42        1.38896   0.00013   0.00016   0.00658   0.00667   1.39564
   A43        1.69147  -0.00008   0.00033   0.00624   0.00659   1.69806
   A44        1.76108  -0.00003  -0.00031  -0.00747  -0.00779   1.75328
   A45        1.88870  -0.00001   0.00007   0.00051   0.00058   1.88928
   A46        1.96650  -0.00001   0.00000  -0.00291  -0.00291   1.96359
   A47        1.87788   0.00000  -0.00005  -0.00094  -0.00099   1.87689
   A48        1.94240   0.00002   0.00013   0.00382   0.00395   1.94635
   A49        1.88316  -0.00001  -0.00005   0.00058   0.00053   1.88369
   A50        1.90236   0.00000  -0.00011  -0.00107  -0.00119   1.90118
   A51        1.88941   0.00007  -0.00025  -0.00379  -0.00401   1.88540
   A52        1.89648   0.00005  -0.00034   0.00327   0.00291   1.89939
   A53        1.87410  -0.00017   0.00057  -0.01030  -0.00971   1.86439
   A54        1.91638  -0.00012  -0.00016   0.00194   0.00176   1.91814
   A55        1.96814   0.00004   0.00031   0.01237   0.01269   1.98083
   A56        1.91745   0.00013  -0.00013  -0.00396  -0.00414   1.91331
   A57        1.93233   0.00001   0.00013  -0.00380  -0.00368   1.92865
   A58        1.98178   0.00007   0.00009  -0.00077  -0.00069   1.98109
   A59        1.90953  -0.00002  -0.00010   0.00318   0.00308   1.91261
   A60        1.88619  -0.00003   0.00000  -0.00468  -0.00469   1.88151
   A61        1.88610  -0.00001   0.00010   0.00069   0.00079   1.88689
   A62        1.86447  -0.00001  -0.00023   0.00573   0.00549   1.86996
   A63        1.93265   0.00000  -0.00001   0.00037   0.00036   1.93301
   A64        1.93978  -0.00026  -0.00005  -0.01033  -0.01042   1.92935
   A65        1.95959  -0.00007   0.00051   0.00142   0.00200   1.96159
   A66        1.89836   0.00019  -0.00015   0.00556   0.00540   1.90376
   A67        1.84392   0.00018   0.00027   0.00553   0.00575   1.84968
   A68        1.93755   0.00004  -0.00018   0.00133   0.00122   1.93876
   A69        1.88396  -0.00009  -0.00040  -0.00342  -0.00384   1.88012
   A70        1.94541   0.00003   0.00061  -0.00426  -0.00387   1.94154
   A71        1.80488   0.00007   0.00016   0.00982   0.01006   1.81494
   A72        2.00710  -0.00006  -0.00009  -0.00892  -0.00900   1.99810
   A73        1.92335   0.00003   0.00023   0.00467   0.00495   1.92831
   A74        1.92662  -0.00002  -0.00077  -0.00095  -0.00173   1.92489
   A75        1.84922  -0.00003  -0.00009   0.00127   0.00119   1.85041
   A76        2.01471  -0.00001  -0.00006  -0.00152  -0.00155   2.01316
   A77        2.14117   0.00017   0.00032  -0.00103  -0.00068   2.14049
   A78        2.12728  -0.00017  -0.00027   0.00256   0.00224   2.12952
   A79        2.00254  -0.00015   0.00036   0.00110   0.00134   2.00388
   A80        1.93171   0.00001   0.00003  -0.00018  -0.00014   1.93157
    D1       -1.34630   0.00001  -0.00043  -0.00703  -0.00744  -1.35374
    D2        0.88058   0.00002  -0.00043  -0.00764  -0.00806   0.87252
    D3        2.92092   0.00000  -0.00037  -0.00776  -0.00812   2.91280
    D4        2.78814   0.00000  -0.00039  -0.00625  -0.00665   2.78149
    D5       -1.26817   0.00001  -0.00039  -0.00686  -0.00727  -1.27544
    D6        0.77216  -0.00001  -0.00034  -0.00698  -0.00733   0.76484
    D7        0.70270   0.00000  -0.00023  -0.00619  -0.00642   0.69627
    D8        2.92958   0.00001  -0.00023  -0.00681  -0.00704   2.92253
    D9       -1.31328  -0.00001  -0.00018  -0.00692  -0.00710  -1.32038
   D10       -2.22807   0.00004  -0.00105  -0.00379  -0.00485  -2.23292
   D11        0.93976   0.00003  -0.00070  -0.00363  -0.00432   0.93544
   D12       -0.03414   0.00000  -0.00114  -0.00441  -0.00554  -0.03968
   D13        3.13369  -0.00001  -0.00079  -0.00424  -0.00501   3.12869
   D14        1.97589   0.00001  -0.00131  -0.00550  -0.00682   1.96907
   D15       -1.13946   0.00000  -0.00096  -0.00534  -0.00629  -1.14575
   D16       -1.75206   0.00003   0.00120   0.01463   0.01583  -1.73623
   D17        0.27995   0.00000   0.00182   0.01462   0.01644   0.29639
   D18        2.31596  -0.00004   0.00127   0.00629   0.00755   2.32351
   D19        2.31287   0.00006   0.00116   0.01525   0.01638   2.32925
   D20       -1.93831   0.00003   0.00177   0.01524   0.01700  -1.92131
   D21        0.09770  -0.00001   0.00122   0.00690   0.00811   0.10581
   D22        0.33586   0.00006   0.00122   0.01590   0.01711   0.35296
   D23        2.36786   0.00003   0.00183   0.01590   0.01773   2.38559
   D24       -1.87931  -0.00001   0.00128   0.00756   0.00883  -1.87048
   D25       -0.91231  -0.00001  -0.00002  -0.00381  -0.00382  -0.91613
   D26       -2.98909  -0.00001   0.00007  -0.00395  -0.00388  -2.99297
   D27        1.20776  -0.00001   0.00001  -0.00399  -0.00398   1.20378
   D28        3.13687   0.00001   0.00003  -0.00261  -0.00258   3.13429
   D29        1.06010   0.00001   0.00012  -0.00276  -0.00264   1.05746
   D30       -1.02624   0.00001   0.00006  -0.00280  -0.00274  -1.02898
   D31        1.06876   0.00001  -0.00006  -0.00307  -0.00313   1.06563
   D32       -1.00802   0.00000   0.00002  -0.00321  -0.00319  -1.01121
   D33       -3.09436   0.00001  -0.00003  -0.00325  -0.00329  -3.09765
   D34        0.90537  -0.00001   0.00001  -0.00361  -0.00360   0.90176
   D35       -1.21324  -0.00001   0.00012  -0.00304  -0.00293  -1.21616
   D36        2.99605  -0.00002   0.00011  -0.00298  -0.00288   2.99317
   D37       -3.13915   0.00000  -0.00001  -0.00436  -0.00437   3.13967
   D38        1.02543   0.00001   0.00010  -0.00379  -0.00369   1.02174
   D39       -1.04847   0.00000   0.00009  -0.00373  -0.00364  -1.05211
   D40       -1.08545   0.00000   0.00002  -0.00367  -0.00366  -1.08911
   D41        3.07913   0.00001   0.00012  -0.00310  -0.00298   3.07615
   D42        1.00523   0.00000   0.00012  -0.00305  -0.00293   1.00230
   D43       -0.05023   0.00002   0.00053  -0.00015   0.00042  -0.04981
   D44        3.06333   0.00003   0.00014  -0.00033  -0.00016   3.06317
   D45        3.11873   0.00000  -0.00018  -0.00040  -0.00059   3.11814
   D46        0.00323  -0.00001   0.00018  -0.00022  -0.00004   0.00319
   D47        0.08328  -0.00002   0.00019   0.00333   0.00347   0.08675
   D48       -1.67119   0.00003   0.00192   0.02159   0.02350  -1.64769
   D49       -2.70744  -0.00006  -0.00077  -0.02777  -0.02840  -2.73584
   D50        1.80753  -0.00002  -0.00055  -0.02096  -0.02154   1.78599
   D51       -0.09898   0.00001  -0.00086  -0.00574  -0.00657  -0.10555
   D52        2.71596   0.00009  -0.00134  -0.01941  -0.02080   2.69516
   D53        1.10426  -0.00007  -0.00055  -0.04012  -0.04071   1.06355
   D54       -1.83160  -0.00001  -0.00132  -0.01890  -0.02019  -1.85180
   D55       -2.28143   0.00001  -0.00119  -0.01052  -0.01168  -2.29311
   D56        0.53351   0.00009  -0.00167  -0.02420  -0.02592   0.50759
   D57       -1.07819  -0.00007  -0.00088  -0.04490  -0.04583  -1.12401
   D58        2.26913  -0.00001  -0.00165  -0.02368  -0.02531   2.24383
   D59        1.99511  -0.00002  -0.00115  -0.01000  -0.01111   1.98399
   D60       -1.47314   0.00006  -0.00163  -0.02367  -0.02535  -1.49849
   D61       -3.08484  -0.00010  -0.00084  -0.04438  -0.04526  -3.13009
   D62        0.26248  -0.00004  -0.00160  -0.02316  -0.02474   0.23774
   D63       -0.72233  -0.00006  -0.00473  -0.07490  -0.07958  -0.80191
   D64       -2.78831  -0.00014  -0.00538  -0.08400  -0.08935  -2.87765
   D65        1.48740  -0.00012  -0.00533  -0.08739  -0.09268   1.39472
   D66       -2.41555  -0.00004  -0.00303  -0.05414  -0.05716  -2.47271
   D67        1.80166  -0.00013  -0.00368  -0.06324  -0.06693   1.73473
   D68       -0.20582  -0.00010  -0.00363  -0.06663  -0.07026  -0.27608
   D69        0.34261   0.00001  -0.00192  -0.02437  -0.02630   0.31631
   D70       -1.72337  -0.00008  -0.00257  -0.03347  -0.03606  -1.75943
   D71        2.55234  -0.00006  -0.00252  -0.03686  -0.03940   2.51294
   D72        2.08567   0.00000  -0.00228  -0.03243  -0.03468   2.05099
   D73        0.01969  -0.00009  -0.00293  -0.04152  -0.04445  -0.02475
   D74       -1.98778  -0.00006  -0.00288  -0.04491  -0.04778  -2.03557
   D75        2.74447   0.00002   0.00047  -0.00099  -0.00054   2.74393
   D76        1.57339   0.00007   0.00011   0.03101   0.03126   1.60466
   D77       -0.11421  -0.00004   0.00128   0.01806   0.01937  -0.09484
   D78       -1.77436   0.00002   0.00086   0.00921   0.01015  -1.76421
   D79       -0.94520   0.00006  -0.00024   0.02174   0.02150  -0.92370
   D80       -3.01305   0.00003   0.00041   0.01892   0.01934  -2.99370
   D81        1.12568  -0.00008   0.00049   0.01395   0.01442   1.14011
   D82       -3.07032   0.00006  -0.00042   0.02037   0.01994  -3.05038
   D83        1.14502   0.00003   0.00023   0.01754   0.01779   1.16281
   D84       -0.99944  -0.00008   0.00031   0.01257   0.01287  -0.98657
   D85        1.13801   0.00005  -0.00037   0.01801   0.01764   1.15565
   D86       -0.92984   0.00002   0.00028   0.01519   0.01548  -0.91435
   D87       -3.07429  -0.00009   0.00036   0.01022   0.01056  -3.06373
   D88        3.12297   0.00001   0.00188   0.07028   0.07216  -3.08805
   D89        0.99763  -0.00001   0.00171   0.07977   0.08147   1.07910
   D90       -1.08334  -0.00002   0.00202   0.07079   0.07280  -1.01054
   D91       -1.09674   0.00005   0.00128   0.06875   0.07005  -1.02669
   D92        3.06110   0.00004   0.00112   0.07824   0.07936   3.14047
   D93        0.98013   0.00003   0.00142   0.06926   0.07069   1.05082
   D94        1.07735   0.00011   0.00147   0.08302   0.08449   1.16184
   D95       -1.04799   0.00010   0.00130   0.09251   0.09380  -0.95419
   D96       -3.12896   0.00009   0.00160   0.08353   0.08512  -3.04384
   D97       -0.88933   0.00009   0.00185   0.10446   0.10632  -0.78301
   D98        1.17182   0.00010   0.00249   0.10546   0.10791   1.27973
   D99       -3.02754   0.00007   0.00221   0.10576   0.10795  -2.91959
   D100      -2.96912   0.00009   0.00161   0.10856   0.11021  -2.85891
   D101      -0.90797   0.00010   0.00225   0.10956   0.11180  -0.79617
   D102       1.17585   0.00007   0.00197   0.10986   0.11184   1.28769
   D103       1.17021   0.00011   0.00171   0.10029   0.10204   1.27225
   D104      -3.05182   0.00012   0.00235   0.10129   0.10363  -2.94820
   D105      -0.96800   0.00009   0.00207   0.10158   0.10366  -0.86434
   D106      -3.12576   0.00002  -0.00012   0.00312   0.00297  -3.12279
   D107       0.02203   0.00000   0.00013   0.00177   0.00193   0.02395
   D108       1.65840  -0.00013   0.00297   0.02526   0.02818   1.68658
   D109      -2.63128  -0.00002   0.00365   0.03757   0.04119  -2.59009
   D110      -0.59466  -0.00005   0.00322   0.04137   0.04459  -0.55007
   D111      -0.47146  -0.00002   0.00221   0.02596   0.02811  -0.44335
   D112       1.52204   0.00010   0.00288   0.03826   0.04112   1.56316
   D113      -2.72452   0.00006   0.00245   0.04206   0.04452  -2.68000
   D114      -2.50939  -0.00003   0.00262   0.02618   0.02875  -2.48064
   D115      -0.51589   0.00008   0.00330   0.03849   0.04177  -0.47412
   D116       1.52073   0.00005   0.00287   0.04229   0.04516   1.56590
   D117       1.45542   0.00013  -0.00164  -0.00221  -0.00387   1.45155
   D118      -1.69231   0.00015  -0.00188  -0.00089  -0.00284  -1.69515
   D119      -2.71069  -0.00011  -0.00124  -0.01045  -0.01175  -2.72244
   D120       0.42477  -0.00009  -0.00148  -0.00913  -0.01072   0.41404
   D121      -0.63680  -0.00001  -0.00151  -0.00772  -0.00925  -0.64605
   D122       2.49865   0.00001  -0.00175  -0.00640  -0.00822   2.49043
   D123       2.98335   0.00013  -0.00047  -0.00783  -0.00838   2.97498
   D124      -0.15166   0.00011  -0.00021  -0.00925  -0.00947  -0.16113
         Item               Value     Threshold  Converged?
 Maximum Force            0.001301     0.000450     NO 
 RMS     Force            0.000118     0.000300     YES
 Maximum Displacement     0.498405     0.001800     NO 
 RMS     Displacement     0.076070     0.001200     NO 
 Predicted change in Energy=-1.294471D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 21:29:28 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.444217   -1.100262   -0.086824
      2          6           0       -3.857122   -0.854397   -0.660531
      3          6           0       -4.927272   -1.710446    0.006531
      4          1           0       -4.653807   -2.761375   -0.003618
      5          1           0       -5.860264   -1.603299   -0.537340
      6          1           0       -5.102343   -1.412660    1.033412
      7          6           0       -4.235910    0.623549   -0.661033
      8          1           0       -3.483521    1.250602   -1.131185
      9          1           0       -4.390885    0.988694    0.350923
     10          1           0       -5.163697    0.763932   -1.204874
     11          6           0       -2.179825   -0.439119    1.244361
     12          8           0       -1.211974    0.270104    1.442761
     13          7           0       -1.378965   -0.669123   -1.014333
     14          1           0       -1.019870   -1.470040   -1.508813
     15          1           0       -1.756554   -0.050493   -1.717336
     16         29           0        0.082891    0.443936   -0.099457
     17          1           0        2.350478   -1.993795    0.018505
     18          1           0        3.934163   -1.413724    1.796811
     19          1           0        5.226197   -1.190169    0.625283
     20          6           0        4.303095   -1.725842    0.826530
     21          6           0        3.279561   -1.512731   -0.283149
     22          1           0        4.727503   -1.735596   -1.872849
     23          6           0        3.772034   -2.159133   -1.575511
     24          1           0        3.084420   -2.042892   -2.407010
     25          8           0        3.783637    1.167469    1.334332
     26          6           0        2.949521   -0.022830   -0.540164
     27          1           0        4.537616   -2.782719    0.890601
     28          7           0        1.706826    0.104202   -1.323854
     29          6           0        2.714400    0.741943    0.737502
     30          8           0        1.596110    0.946780    1.169884
     31          1           0        3.559128    1.629755    2.147020
     32          1           0        3.908849   -3.223764   -1.420313
     33         17           0       -0.508093    2.635446   -0.971616
     34          1           0       -3.778503   -1.189207   -1.692522
     35          1           0       -2.325427   -2.164553    0.092436
     36          8           0       -3.043070   -0.705637    2.174897
     37          1           0       -2.801397   -0.269611    2.997020
     38          1           0        3.784284    0.441691   -1.054246
     39          1           0        1.743240    0.923009   -1.913863
     40          1           0        1.603873   -0.682043   -1.945404
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544633   0.000000
     3  C    2.558633   1.524143   0.000000
     4  H    2.765593   2.168595   1.085973   0.000000
     5  H    3.482153   2.142103   1.085242   1.755431   0.000000
     6  H    2.901406   2.175241   1.083425   1.759446   1.754437
     7  C    2.551745   1.525715   2.524115   3.473405   2.759108
     8  H    2.774419   2.189090   3.485200   4.328618   3.761158
     9  H    2.888750   2.169084   2.773386   3.775956   3.109102
    10  H    3.481498   2.149985   2.765130   3.759094   2.556284
    11  C    1.509658   2.571847   3.270621   3.615371   4.251518
    12  O    2.394985   3.561621   4.448457   4.809167   5.388602
    13  N    1.476793   2.510133   3.836275   4.015427   4.602418
    14  H    2.046352   3.024666   4.197840   4.139886   4.938718
    15  H    2.057539   2.485053   3.972482   4.322012   4.543571
    16  Cu   2.961585   4.186189   5.454753   5.720097   6.301112
    17  H    4.878381   6.347726   7.283274   7.046253   8.238795
    18  H    6.658083   8.188743   9.045341   8.877553  10.070502
    19  H    7.703923   9.180019  10.185601  10.023905  11.154908
    20  C    6.837528   8.340259   9.266732   9.054699  10.255195
    21  C    5.741978   7.176912   8.214324   8.035893   9.143807
    22  H    7.418026   8.714472   9.836025   9.620562  10.672483
    23  C    6.479134   7.793815   8.853367   8.592342   9.704015
    24  H    6.069402   7.255874   8.373942   8.134658   9.148566
    25  O    6.778529   8.151603   9.269595   9.402999  10.207112
    26  C    5.518948   6.858307   8.074081   8.099265   8.950430
    27  H    7.247897   8.751918   9.566371   9.234844  10.561532
    28  N    4.495791   5.684754   7.005293   7.100155   7.797116
    29  C    5.539365   6.905628   8.058764   8.192251   8.980548
    30  O    4.700419   6.027637   7.139241   7.361317   8.063190
    31  H    6.962988   8.309881   9.367904   9.558220  10.314232
    32  H    6.830000   8.154843   9.077612   8.691369   9.941887
    33  Cl   4.299645   4.846832   6.274766   6.873837   6.841147
    34  H    2.089616   1.087789   2.116162   2.467846   2.416536
    35  H    1.085800   2.151641   2.642573   2.405572   3.634102
    36  O    2.372706   2.953720   3.043299   3.400950   4.012307
    37  H    3.213666   3.851520   3.941874   4.317886   4.860770
    38  H    6.489049   7.760538   9.035937   9.086519   9.872511
    39  H    4.996648   6.007834   7.424199   7.625348   8.129595
    40  H    4.473954   5.612760   6.893731   6.874061   7.651451
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787112   0.000000
     8  H    3.794605   1.086429   0.000000
     9  H    2.595855   1.086923   1.757427   0.000000
    10  H    3.122697   1.084555   1.750791   1.751645   0.000000
    11  C    3.087619   2.997878   3.193431   2.779508   4.043461
    12  O    4.258430   3.700684   3.570224   3.437144   4.782254
    13  N    4.313891   3.155623   2.850992   3.699182   4.051438
    14  H    4.809656   3.929983   3.689725   4.568122   4.717448
    15  H    4.540531   2.778006   2.240276   3.506751   3.540414
    16  Cu   5.622899   4.358861   3.799272   4.529269   5.371316
    17  H    7.544024   7.119886   6.773732   7.379141   8.097194
    18  H    9.068695   8.771635   8.407963   8.784568   9.824631
    19  H   10.338995   9.719858   9.214213   9.864633  10.729300
    20  C    9.412925   8.980372   8.562900   9.120318   9.997286
    21  C    8.485261   7.822326   7.354893   8.092893   8.793258
    22  H   10.255560   9.347558   8.768601   9.773020  10.223975
    23  C    9.279993   8.526825   8.029122   8.958415   9.408984
    24  H    8.902627   7.984082   7.457390   8.525074   8.795159
    25  O    9.257876   8.281936   7.674456   8.235403   9.309415
    26  C    8.321074   7.215457   6.584448   7.463161   8.178334
    27  H    9.737878   9.538605   9.202931   9.707365  10.539698
    28  N    7.363583   6.002096   5.318933   6.385083   6.903151
    29  C    8.113652   7.090608   6.493454   7.120070   8.114045
    30  O    7.103159   6.121209   5.584790   6.042894   7.167141
    31  H    9.247567   8.346270   7.777486   8.175551   9.384696
    32  H    9.513277   9.039658   8.645847   9.474579   9.912579
    33  Cl   6.443169   4.247448   3.285792   4.420065   5.023109
    34  H    3.038618   2.135246   2.520869   3.048595   2.443628
    35  H    3.026887   3.462827   3.808111   3.778346   4.279581
    36  O    2.458348   3.351432   3.866658   2.830944   4.252004
    37  H    3.233677   4.029505   4.451788   3.333412   4.929968
    38  H    9.314992   8.031886   7.313087   8.313068   8.955049
    39  H    7.810492   6.116330   5.295180   6.539194   6.945053
    40  H    7.374313   6.120233   5.502695   6.633371   6.959831
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216181   0.000000
    13  N    2.407484   2.635782   0.000000
    14  H    3.160422   3.431734   1.007436   0.000000
    15  H    3.016926   3.222664   1.009698   1.612855   0.000000
    16  Cu   2.775882   2.021220   2.052540   2.620243   2.499111
    17  H    4.944026   4.454752   4.090263   3.737146   4.863875
    18  H    6.215779   5.426174   6.056921   5.955902   6.825826
    19  H    7.469705   6.652121   6.825539   6.606515   7.452888
    20  C    6.622575   5.897417   6.065578   5.818352   6.782138
    21  C    5.769820   5.131389   4.790424   4.470926   5.436680
    22  H    7.688240   7.091790   6.258064   5.765009   6.701250
    23  C    6.806964   6.312804   5.391460   4.841656   5.918764
    24  H    6.604307   6.215278   4.873252   4.240295   5.280183
    25  O    6.176739   5.076727   5.961691   6.173622   6.441260
    26  C    5.446835   4.619074   4.402081   4.334600   4.851148
    27  H    7.123316   6.533177   6.565211   6.194026   7.340502
    28  N    4.690094   4.025056   3.196238   3.153937   3.489091
    29  C    5.060163   4.017018   4.670725   4.887082   5.161745
    30  O    4.022929   2.901326   4.029022   4.456432   4.535521
    31  H    6.166897   5.010794   6.297917   6.628806   6.783285
    32  H    7.206017   6.828406   5.886593   5.232174   6.500359
    33  Cl   4.142245   3.452464   3.417663   4.171991   3.054345
    34  H    3.426906   4.306583   2.547196   2.778970   2.320681
    35  H    2.079724   2.998451   2.087352   2.179639   2.840448
    36  O    1.296966   2.200228   3.597467   4.271695   4.151363
    37  H    1.867323   2.287636   4.274796   4.991734   4.833722
    38  H    6.452133   5.588120   5.281538   5.190495   5.602037
    39  H    5.217299   4.519569   3.618314   3.677706   3.637978
    40  H    4.954795   4.507244   3.124801   2.774090   3.426856
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.331426   0.000000
    18  H    4.677503   2.450901   0.000000
    19  H    5.445103   3.046925   1.758353   0.000000
    20  C    4.834822   2.130122   1.083961   1.086077   0.000000
    21  C    3.752464   1.088858   2.182783   2.172254   1.524607
    22  H    5.428416   3.048628   3.768208   2.605158   2.732556
    23  C    4.750208   2.142205   3.457524   2.810156   2.497913
    24  H    4.529711   2.534600   4.334746   3.809087   3.470082
    25  O    4.034200   3.711999   2.626615   2.853452   2.983110
    26  C    2.937628   2.134401   2.892328   2.811441   2.569098
    27  H    5.588926   2.483249   1.749148   1.755207   1.084479
    28  N    2.061973   2.572510   4.123552   4.226169   3.835861
    29  C    2.777435   2.851958   2.693856   3.170927   2.936297
    30  O    2.038114   3.246803   3.381052   4.247431   3.819498
    31  H    4.305467   4.372817   3.086432   3.612031   3.682011
    32  H    5.462109   2.451844   3.691445   3.171021   2.729012
    33  Cl   2.431592   5.530067   6.617674   7.075839   6.738078
    34  H    4.485017   6.413999   8.468239   9.298217   8.482088
    35  H    3.555423   4.679606   6.530781   7.632848   6.683462
    36  O    4.033093   5.949768   7.023256   8.427150   7.538239
    37  H    4.291438   6.195658   6.936661   8.421094   7.570036
    38  H    3.822556   3.022944   3.404931   2.750072   2.916279
    39  H    2.505661   3.551131   4.901996   4.800393   4.591189
    40  H    2.643622   2.476903   4.468756   4.470778   4.007360
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.161793   0.000000
    23  C    1.526618   1.086607   0.000000
    24  H    2.197711   1.754845   1.085226   0.000000
    25  O    3.170775   4.427717   4.419683   4.979253   0.000000
    26  C    1.547511   2.805502   2.512422   2.753899   2.371981
    27  H    2.138519   2.961279   2.656441   3.678771   4.045907
    28  N    2.484157   3.579210   3.074265   2.771462   3.536896
    29  C    2.538640   4.123677   3.858090   4.216654   1.296359
    30  O    3.315796   5.124352   4.681723   4.893605   2.204772
    31  H    3.982348   5.371222   5.315847   5.869656   0.961547
    32  H    2.148669   1.757734   1.084548   1.745770   5.185236
    33  Cl   5.659300   6.879658   6.455398   6.070696   5.088350
    34  H    7.204669   8.525444   7.613478   6.952623   8.479489
    35  H    5.655247   7.334178   6.321480   5.960576   7.068617
    36  O    6.831475   8.821954   7.913523   7.767126   7.128745
    37  H    7.020178   9.085652   8.227291   8.184797   6.942075
    38  H    2.160811   2.510051   2.652576   2.914264   2.496409
    39  H    3.309432   3.996960   3.705413   3.292191   3.843664
    40  H    2.502211   3.297317   2.649441   2.063251   4.350717
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.490863   0.000000
    28  N    1.474652   4.609935   0.000000
    29  C    1.507511   3.971247   2.381409   0.000000
    30  O    2.386655   4.758111   2.634563   1.216340   0.000000
    31  H    3.213038   4.691050   4.219633   1.867757   2.296669
    32  H    3.455569   2.435198   3.991688   4.670086   5.426906
    33  Cl   4.382656   7.634366   3.381883   4.109854   3.444603
    34  H    6.924930   8.852662   5.647801   7.196676   6.453082
    35  H    5.728196   6.936898   4.838615   5.853519   5.120522
    36  O    6.614297   7.964326   5.954713   6.108196   5.026184
    37  H    6.756155   8.038273   6.255698   6.045881   4.914886
    38  H    1.084846   3.840151   2.121891   2.108355   3.160691
    39  H    2.058342   5.422727   1.009891   2.829429   3.087346
    40  H    2.054271   4.589402   1.007525   3.234037   3.515415
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.033640   0.000000
    33  Cl   5.222987   7.351261   0.000000
    34  H    8.748111   7.956688   5.083626   0.000000
    35  H    7.296991   6.502040   5.241650   2.499761   0.000000
    36  O    7.003132   8.221659   5.243042   3.966312   2.641986
    37  H    6.692263   8.559629   5.426663   4.877724   3.500565
    38  H    3.422030   3.685795   4.821191   7.762923   6.740620
    39  H    4.504188   4.704166   2.981404   5.916087   5.487470
    40  H    5.090714   3.471164   4.051469   5.412128   4.667979
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961462   0.000000
    38  H    7.639142   7.764657   0.000000
    39  H    6.502246   6.796531   2.266378   0.000000
    40  H    6.210598   6.633556   2.609815   1.611400   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.15D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.432970   -1.102348   -0.134259
      2          6           0       -3.841627   -0.849630   -0.715388
      3          6           0       -4.912870   -1.730080   -0.082730
      4          1           0       -4.632583   -2.778644   -0.118652
      5          1           0       -5.841054   -1.613892   -0.632933
      6          1           0       -5.100088   -1.461449    0.950032
      7          6           0       -4.229860    0.625429   -0.679581
      8          1           0       -3.476853    1.269660   -1.124860
      9          1           0       -4.397267    0.961922    0.340297
     10          1           0       -5.153055    0.774872   -1.228798
     11          6           0       -2.186124   -0.476092    1.217013
     12          8           0       -1.224870    0.233393    1.444425
     13          7           0       -1.361300   -0.639579   -1.038850
     14          1           0       -0.992158   -1.424514   -1.551237
     15          1           0       -1.735813   -0.004363   -1.728582
     16         29           0        0.084183    0.457106   -0.079276
     17          1           0        2.366066   -1.968967   -0.004575
     18          1           0        3.928170   -1.427828    1.804821
     19          1           0        5.230372   -1.164524    0.652977
     20          6           0        4.308762   -1.711135    0.830214
     21          6           0        3.295009   -1.474172   -0.283599
     22          1           0        4.760146   -1.644769   -1.863985
     23          6           0        3.804493   -2.082104   -1.587980
     24          1           0        3.124481   -1.947485   -2.422951
     25          8           0        3.765718    1.164030    1.411139
     26          6           0        2.958003    0.020122   -0.503376
     27          1           0        4.549405   -2.767906    0.867924
     28          7           0        1.722403    0.160818   -1.295902
     29          6           0        2.705242    0.748359    0.792143
     30          8           0        1.581402    0.934476    1.218555
     31          1           0        3.530148    1.602625    2.233765
     32          1           0        3.946576   -3.149707   -1.460384
     33         17           0       -0.512108    2.667885   -0.897526
     34          1           0       -3.750564   -1.155723   -1.755244
     35          1           0       -2.309153   -2.170377    0.017215
     36          8           0       -3.056887   -0.773146    2.131153
     37          1           0       -2.826234   -0.358196    2.967230
     38          1           0        3.794860    0.503587   -0.996146
     39          1           0        1.759453    0.995596   -1.863046
     40          1           0        1.630704   -0.608827   -1.939598
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5504578      0.1852080      0.1725096
 Leave Link  202 at Wed Jul 21 21:29:28 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.1633898035 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2746
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.62D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       5.90%
 GePol: Cavity surface area                          =    371.996 Ang**2
 GePol: Cavity volume                                =    402.431 Ang**3
 Leave Link  301 at Wed Jul 21 21:29:28 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.12D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   597   597   597   597   597 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Jul 21 21:29:29 2021, MaxMem=  4294967296 cpu:        14.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 21:29:29 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2290.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999878   -0.015352    0.002273   -0.001490 Ang=  -1.79 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75225975605    
 Leave Link  401 at Wed Jul 21 21:29:35 2021, MaxMem=  4294967296 cpu:       102.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22621548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2718.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.24D-15 for   2255     62.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2718.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.80D-10 for   2488   2148.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    826.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.69D-15 for   2222    973.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1354.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.04D-16 for   2724    168.
 E= -2905.08424776470    
 DIIS: error= 3.59D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.08424776470     IErMin= 1 ErrMin= 3.59D-03
 ErrMax= 3.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-02 BMatP= 4.49D-02
 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 GapD=    0.450 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.32D-03 MaxDP=4.95D-01              OVMax= 2.53D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.97D-03    CP:  1.04D+00
 E= -2905.10056451673     Delta-E=       -0.016316752025 Rises=F Damp=F
 DIIS: error= 6.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10056451673     IErMin= 2 ErrMin= 6.12D-04
 ErrMax= 6.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 4.49D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.118D+00 0.112D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.85D-04 MaxDP=7.93D-02 DE=-1.63D-02 OVMax= 5.67D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.32D-04    CP:  1.05D+00  1.10D+00
 E= -2905.10109366640     Delta-E=       -0.000529149677 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10109366640     IErMin= 3 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 1.06D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03
 Coeff-Com: -0.532D-01 0.410D+00 0.643D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.531D-01 0.409D+00 0.644D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.96D-05 MaxDP=6.10D-03 DE=-5.29D-04 OVMax= 1.44D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.90D-05    CP:  1.05D+00  1.10D+00  9.51D-01
 E= -2905.10113506174     Delta-E=       -0.000041395339 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10113506174     IErMin= 4 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-05 BMatP= 2.62D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com: -0.114D-03-0.489D-01 0.325D+00 0.724D+00
 Coeff-En:   0.000D+00 0.000D+00 0.269D-01 0.973D+00
 Coeff:     -0.114D-03-0.488D-01 0.325D+00 0.724D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.28D-05 MaxDP=4.64D-03 DE=-4.14D-05 OVMax= 9.20D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  1.05D+00  1.10D+00  1.07D+00  9.23D-01
 E= -2905.10114895450     Delta-E=       -0.000013892756 Rises=F Damp=F
 DIIS: error= 6.11D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10114895450     IErMin= 5 ErrMin= 6.11D-05
 ErrMax= 6.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 6.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-02-0.521D-01 0.139D+00 0.394D+00 0.515D+00
 Coeff:      0.315D-02-0.521D-01 0.139D+00 0.394D+00 0.515D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.91D-06 MaxDP=2.36D-03 DE=-1.39D-05 OVMax= 5.75D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.12D-06    CP:  1.05D+00  1.10D+00  1.07D+00  9.64D-01  1.09D+00
 E= -2905.10115199983     Delta-E=       -0.000003045332 Rises=F Damp=F
 DIIS: error= 5.79D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10115199983     IErMin= 6 ErrMin= 5.79D-05
 ErrMax= 5.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 1.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.789D-03-0.597D-02-0.149D-01-0.910D-02 0.144D+00 0.885D+00
 Coeff:      0.789D-03-0.597D-02-0.149D-01-0.910D-02 0.144D+00 0.885D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.46D-06 MaxDP=1.21D-03 DE=-3.05D-06 OVMax= 9.11D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.11D-06    CP:  1.05D+00  1.10D+00  1.06D+00  1.00D+00  1.22D+00
                    CP:  1.44D+00
 E= -2905.10115545680     Delta-E=       -0.000003456966 Rises=F Damp=F
 DIIS: error= 5.33D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10115545680     IErMin= 7 ErrMin= 5.33D-05
 ErrMax= 5.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 2.52D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-02 0.243D-01-0.773D-01-0.203D+00-0.208D+00 0.348D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.129D-02 0.243D-01-0.773D-01-0.203D+00-0.208D+00 0.348D+00
 Coeff:      0.112D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.17D-06 MaxDP=8.71D-04 DE=-3.46D-06 OVMax= 1.45D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.42D-06    CP:  1.05D+00  1.10D+00  1.06D+00  1.04D+00  1.38D+00
                    CP:  1.96D+00  1.80D+00
 E= -2905.10116027816     Delta-E=       -0.000004821362 Rises=F Damp=F
 DIIS: error= 4.81D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10116027816     IErMin= 8 ErrMin= 4.81D-05
 ErrMax= 4.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 2.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-02 0.209D-01-0.141D-01-0.769D-01-0.308D+00-0.120D+01
 Coeff-Com:  0.471D+00 0.211D+01
 Coeff:     -0.179D-02 0.209D-01-0.141D-01-0.769D-01-0.308D+00-0.120D+01
 Coeff:      0.471D+00 0.211D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=1.97D-03 DE=-4.82D-06 OVMax= 3.93D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.45D-06    CP:  1.05D+00  1.10D+00  1.04D+00  1.12D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10116995308     Delta-E=       -0.000009674924 Rises=F Damp=F
 DIIS: error= 3.07D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10116995308     IErMin= 9 ErrMin= 3.07D-05
 ErrMax= 3.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-07 BMatP= 1.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03-0.104D-01 0.650D-01 0.146D+00 0.196D-01-0.108D+01
 Coeff-Com: -0.779D+00 0.129D+01 0.135D+01
 Coeff:      0.122D-03-0.104D-01 0.650D-01 0.146D+00 0.196D-01-0.108D+01
 Coeff:     -0.779D+00 0.129D+01 0.135D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=1.84D-03 DE=-9.67D-06 OVMax= 4.55D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  1.05D+00  1.10D+00  1.02D+00  1.18D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10117565004     Delta-E=       -0.000005696956 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10117565004     IErMin=10 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 7.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.664D-03-0.108D-01 0.263D-01 0.725D-01 0.115D+00 0.615D-01
 Coeff-Com: -0.406D+00-0.304D+00 0.420D+00 0.102D+01
 Coeff:      0.664D-03-0.108D-01 0.263D-01 0.725D-01 0.115D+00 0.615D-01
 Coeff:     -0.406D+00-0.304D+00 0.420D+00 0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.61D-06 MaxDP=6.39D-04 DE=-5.70D-06 OVMax= 1.78D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.43D-06    CP:  1.05D+00  1.10D+00  1.02D+00  1.20D+00  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
 E= -2905.10117639852     Delta-E=       -0.000000748480 Rises=F Damp=F
 DIIS: error= 6.78D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10117639852     IErMin=11 ErrMin= 6.78D-06
 ErrMax= 6.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-04 0.174D-02-0.101D-01-0.222D-01-0.940D-02 0.168D+00
 Coeff-Com:  0.101D+00-0.169D+00-0.211D+00-0.116D-02 0.115D+01
 Coeff:     -0.331D-04 0.174D-02-0.101D-01-0.222D-01-0.940D-02 0.168D+00
 Coeff:      0.101D+00-0.169D+00-0.211D+00-0.116D-02 0.115D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=2.60D-04 DE=-7.48D-07 OVMax= 4.23D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.71D-07    CP:  1.05D+00  1.10D+00  1.02D+00  1.20D+00  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.17D+00
 E= -2905.10117650314     Delta-E=       -0.000000104622 Rises=F Damp=F
 DIIS: error= 6.91D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10117650314     IErMin=11 ErrMin= 6.78D-06
 ErrMax= 6.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 4.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-03 0.296D-02-0.886D-02-0.217D-01-0.304D-01 0.325D-01
 Coeff-Com:  0.110D+00 0.319D-01-0.153D+00-0.230D+00 0.355D+00 0.911D+00
 Coeff:     -0.162D-03 0.296D-02-0.886D-02-0.217D-01-0.304D-01 0.325D-01
 Coeff:      0.110D+00 0.319D-01-0.153D+00-0.230D+00 0.355D+00 0.911D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.70D-07 MaxDP=1.96D-04 DE=-1.05D-07 OVMax= 1.91D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.04D-07    CP:  1.05D+00  1.10D+00  1.01D+00  1.21D+00  1.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.26D+00  1.30D+00
 E= -2905.10117655844     Delta-E=       -0.000000055300 Rises=F Damp=F
 DIIS: error= 6.39D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10117655844     IErMin=13 ErrMin= 6.39D-06
 ErrMax= 6.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.525D-04-0.184D-02 0.915D-02 0.207D-01 0.161D-01-0.140D+00
 Coeff-Com: -0.917D-01 0.120D+00 0.190D+00 0.436D-01-0.987D+00-0.244D+00
 Coeff-Com:  0.207D+01
 Coeff:      0.525D-04-0.184D-02 0.915D-02 0.207D-01 0.161D-01-0.140D+00
 Coeff:     -0.917D-01 0.120D+00 0.190D+00 0.436D-01-0.987D+00-0.244D+00
 Coeff:      0.207D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=2.44D-04 DE=-5.53D-08 OVMax= 3.45D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.97D-07    CP:  1.05D+00  1.10D+00  1.01D+00  1.21D+00  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.40D+00  1.85D+00  3.00D+00
 E= -2905.10117665755     Delta-E=       -0.000000099109 Rises=F Damp=F
 DIIS: error= 4.60D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10117665755     IErMin=14 ErrMin= 4.60D-06
 ErrMax= 4.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 2.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-03-0.358D-02 0.127D-01 0.290D-01 0.369D-01-0.988D-01
 Coeff-Com: -0.139D+00 0.304D-01 0.226D+00 0.236D+00-0.888D+00-0.111D+01
 Coeff-Com:  0.857D+00 0.181D+01
 Coeff:      0.172D-03-0.358D-02 0.127D-01 0.290D-01 0.369D-01-0.988D-01
 Coeff:     -0.139D+00 0.304D-01 0.226D+00 0.236D+00-0.888D+00-0.111D+01
 Coeff:      0.857D+00 0.181D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=4.07D-04 DE=-9.91D-08 OVMax= 5.55D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.39D-06    CP:  1.05D+00  1.10D+00  1.01D+00  1.23D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.66D+00  2.82D+00  3.00D+00  3.00D+00
 E= -2905.10117675653     Delta-E=       -0.000000098982 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10117675653     IErMin=15 ErrMin= 1.96D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-04-0.101D-02 0.287D-02 0.617D-02 0.102D-01 0.246D-02
 Coeff-Com: -0.349D-01-0.189D-01 0.358D-01 0.908D-01-0.108D+00-0.459D+00
 Coeff-Com: -0.431D+00 0.104D+01 0.861D+00
 Coeff:      0.607D-04-0.101D-02 0.287D-02 0.617D-02 0.102D-01 0.246D-02
 Coeff:     -0.349D-01-0.189D-01 0.358D-01 0.908D-01-0.108D+00-0.459D+00
 Coeff:     -0.431D+00 0.104D+01 0.861D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.81D-04 DE=-9.90D-08 OVMax= 2.75D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.35D-07    CP:  1.05D+00  1.10D+00  1.01D+00  1.23D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
 E= -2905.10117677394     Delta-E=       -0.000000017409 Rises=F Damp=F
 DIIS: error= 4.54D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10117677394     IErMin=16 ErrMin= 4.54D-07
 ErrMax= 4.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-10 BMatP= 4.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04 0.341D-03-0.138D-02-0.327D-02-0.418D-02 0.190D-01
 Coeff-Com:  0.122D-01-0.855D-02-0.297D-01-0.155D-01 0.127D+00 0.812D-01
 Coeff-Com: -0.320D+00-0.195D-01 0.308D+00 0.854D+00
 Coeff:     -0.129D-04 0.341D-03-0.138D-02-0.327D-02-0.418D-02 0.190D-01
 Coeff:      0.122D-01-0.855D-02-0.297D-01-0.155D-01 0.127D+00 0.812D-01
 Coeff:     -0.320D+00-0.195D-01 0.308D+00 0.854D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.10D-07 MaxDP=4.74D-05 DE=-1.74D-08 OVMax= 6.55D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.27D-08    CP:  1.05D+00  1.10D+00  1.01D+00  1.23D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.23D+00
 E= -2905.10117677508     Delta-E=       -0.000000001139 Rises=F Damp=F
 DIIS: error= 2.17D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10117677508     IErMin=17 ErrMin= 2.17D-07
 ErrMax= 2.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 5.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.981D-05 0.208D-03-0.742D-03-0.169D-02-0.216D-02 0.573D-02
 Coeff-Com:  0.773D-02-0.217D-02-0.126D-01-0.134D-01 0.613D-01 0.849D-01
 Coeff-Com: -0.659D-01-0.144D+00 0.475D-02 0.339D+00 0.739D+00
 Coeff:     -0.981D-05 0.208D-03-0.742D-03-0.169D-02-0.216D-02 0.573D-02
 Coeff:      0.773D-02-0.217D-02-0.126D-01-0.134D-01 0.613D-01 0.849D-01
 Coeff:     -0.659D-01-0.144D+00 0.475D-02 0.339D+00 0.739D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.30D-08 MaxDP=1.60D-05 DE=-1.14D-09 OVMax= 1.26D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.76D-08    CP:  1.05D+00  1.10D+00  1.01D+00  1.23D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.26D+00  9.94D-01
 E= -2905.10117677497     Delta-E=        0.000000000114 Rises=F Damp=F
 DIIS: error= 2.18D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10117677508     IErMin=17 ErrMin= 2.17D-07
 ErrMax= 2.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-05-0.474D-04 0.173D-03 0.333D-03 0.102D-02-0.249D-02
 Coeff-Com: -0.217D-03-0.105D-02 0.372D-02 0.253D-02-0.126D-01-0.100D-01
 Coeff-Com:  0.402D-01 0.171D-02-0.479D-01-0.137D+00 0.196D-04 0.116D+01
 Coeff:      0.214D-05-0.474D-04 0.173D-03 0.333D-03 0.102D-02-0.249D-02
 Coeff:     -0.217D-03-0.105D-02 0.372D-02 0.253D-02-0.126D-01-0.100D-01
 Coeff:      0.402D-01 0.171D-02-0.479D-01-0.137D+00 0.196D-04 0.116D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.88D-08 MaxDP=3.59D-06 DE= 1.14D-10 OVMax= 5.23D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.85D-08    CP:  1.05D+00  1.10D+00  1.01D+00  1.23D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.27D+00  1.05D+00  1.28D+00
 E= -2905.10117677505     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2905.10117677508     IErMin=19 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 3.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.828D-06-0.202D-04 0.890D-04 0.195D-03 0.326D-04-0.508D-03
 Coeff-Com: -0.138D-02 0.124D-02 0.134D-02 0.158D-02-0.132D-01-0.180D-01
 Coeff-Com:  0.408D-02 0.421D-01 0.126D-01-0.636D-01-0.225D+00-0.323D+00
 Coeff-Com:  0.158D+01
 Coeff:      0.828D-06-0.202D-04 0.890D-04 0.195D-03 0.326D-04-0.508D-03
 Coeff:     -0.138D-02 0.124D-02 0.134D-02 0.158D-02-0.132D-01-0.180D-01
 Coeff:      0.408D-02 0.421D-01 0.126D-01-0.636D-01-0.225D+00-0.323D+00
 Coeff:      0.158D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.50D-08 MaxDP=4.08D-06 DE=-8.64D-11 OVMax= 5.76D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.05D+00  1.10D+00  1.01D+00  1.23D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.27D+00  1.11D+00  1.58D+00  1.56D+00
 E= -2905.10117677521     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10117677521     IErMin=20 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.613D-06 0.142D-04-0.625D-04-0.570D-04-0.481D-03 0.109D-02
 Coeff-Com: -0.438D-03 0.557D-03-0.122D-02-0.842D-03 0.727D-02 0.829D-02
 Coeff-Com: -0.162D-01-0.143D-01 0.178D-01 0.946D-01 0.910D-01-0.494D+00
 Coeff-Com: -0.765D+00 0.207D+01
 Coeff:     -0.613D-06 0.142D-04-0.625D-04-0.570D-04-0.481D-03 0.109D-02
 Coeff:     -0.438D-03 0.557D-03-0.122D-02-0.842D-03 0.727D-02 0.829D-02
 Coeff:     -0.162D-01-0.143D-01 0.178D-01 0.946D-01 0.910D-01-0.494D+00
 Coeff:     -0.765D+00 0.207D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.09D-08 MaxDP=6.49D-06 DE=-1.56D-10 OVMax= 7.66D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10117677500     Delta-E=        0.000000000206 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10117677521     IErMin=20 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.745D-05-0.570D-04-0.818D-04-0.209D-04 0.470D-03 0.714D-03
 Coeff-Com: -0.103D-02-0.872D-03-0.909D-03 0.129D-01 0.153D-01-0.715D-02
 Coeff-Com: -0.389D-01-0.446D-02 0.843D-01 0.213D+00 0.772D-01-0.166D+01
 Coeff-Com:  0.867D+00 0.145D+01
 Coeff:      0.745D-05-0.570D-04-0.818D-04-0.209D-04 0.470D-03 0.714D-03
 Coeff:     -0.103D-02-0.872D-03-0.909D-03 0.129D-01 0.153D-01-0.715D-02
 Coeff:     -0.389D-01-0.446D-02 0.843D-01 0.213D+00 0.772D-01-0.166D+01
 Coeff:      0.867D+00 0.145D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.46D-08 MaxDP=6.12D-06 DE= 2.06D-10 OVMax= 8.77D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  1.00D+00
 E= -2905.10117677502     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 4.88D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10117677521     IErMin=20 ErrMin= 4.88D-08
 ErrMax= 4.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 5.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.522D-05-0.264D-04 0.180D-03-0.331D-03 0.460D-03-0.398D-03
 Coeff-Com:  0.195D-03 0.262D-04-0.117D-02-0.143D-02 0.544D-02 0.157D-02
 Coeff-Com: -0.785D-02-0.303D-01-0.189D-01 0.207D+00 0.166D+00-0.791D+00
 Coeff-Com:  0.150D+00 0.132D+01
 Coeff:      0.522D-05-0.264D-04 0.180D-03-0.331D-03 0.460D-03-0.398D-03
 Coeff:      0.195D-03 0.262D-04-0.117D-02-0.143D-02 0.544D-02 0.157D-02
 Coeff:     -0.785D-02-0.303D-01-0.189D-01 0.207D+00 0.166D+00-0.791D+00
 Coeff:      0.150D+00 0.132D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=2.67D-06 DE=-1.46D-11 OVMax= 4.70D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.24D-09    CP:  1.00D+00  1.42D+00
 E= -2905.10117677516     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 1.65D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10117677521     IErMin=20 ErrMin= 1.65D-08
 ErrMax= 1.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-13 BMatP= 1.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.476D-05-0.482D-04 0.885D-04-0.199D-03 0.259D-03 0.499D-04
 Coeff-Com:  0.197D-03-0.318D-02-0.377D-02 0.136D-02 0.105D-01 0.107D-02
 Coeff-Com: -0.233D-01-0.577D-01-0.133D-01 0.480D+00-0.282D+00-0.416D+00
 Coeff-Com:  0.402D-01 0.127D+01
 Coeff:     -0.476D-05-0.482D-04 0.885D-04-0.199D-03 0.259D-03 0.499D-04
 Coeff:      0.197D-03-0.318D-02-0.377D-02 0.136D-02 0.105D-01 0.107D-02
 Coeff:     -0.233D-01-0.577D-01-0.133D-01 0.480D+00-0.282D+00-0.416D+00
 Coeff:      0.402D-01 0.127D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.94D-09 MaxDP=2.22D-06 DE=-1.46D-10 OVMax= 1.69D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.56D-09    CP:  1.00D+00  1.52D+00  1.72D+00
 E= -2905.10117677500     Delta-E=        0.000000000165 Rises=F Damp=F
 DIIS: error= 6.69D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10117677521     IErMin=20 ErrMin= 6.69D-09
 ErrMax= 6.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-14 BMatP= 3.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-04 0.716D-04-0.868D-04 0.646D-04-0.888D-05 0.102D-03
 Coeff-Com: -0.453D-03-0.875D-03-0.889D-03 0.257D-02 0.195D-02 0.357D-03
 Coeff-Com: -0.931D-02-0.396D-01 0.627D-01 0.949D-01-0.103D+00-0.256D+00
 Coeff-Com:  0.186D+00 0.106D+01
 Coeff:     -0.332D-04 0.716D-04-0.868D-04 0.646D-04-0.888D-05 0.102D-03
 Coeff:     -0.453D-03-0.875D-03-0.889D-03 0.257D-02 0.195D-02 0.357D-03
 Coeff:     -0.931D-02-0.396D-01 0.627D-01 0.949D-01-0.103D+00-0.256D+00
 Coeff:      0.186D+00 0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.88D-09 MaxDP=5.48D-07 DE= 1.65D-10 OVMax= 4.34D-07

 Error on total polarization charges =  0.01697
 SCF Done:  E(UBHandHLYP) =  -2905.10117677     A.U. after   24 cycles
            NFock= 24  Conv=0.29D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900690206445D+03 PE=-1.120419762000D+04 EE= 3.233242846973D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 21 21:41:34 2021, MaxMem=  4294967296 cpu:     11432.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.97743252D+02


 **** Warning!!: The largest beta MO coefficient is  0.98659677D+02

 Leave Link  801 at Wed Jul 21 21:41:34 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Jul 21 21:41:36 2021, MaxMem=  4294967296 cpu:        24.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 21:41:36 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 21:56:22 2021, MaxMem=  4294967296 cpu:     14129.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 1.47D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.32D+01 6.46D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 7.95D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.66D-03 4.34D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.72D-05 6.32D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.95D-07 4.97D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.54D-09 4.94D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.83D-11 3.03D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.38D-13 1.97D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.04D-15 4.99D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.26D-16 1.14D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.03 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 23:25:03 2021, MaxMem=  4294967296 cpu:     84940.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Wed Jul 21 23:25:22 2021, MaxMem=  4294967296 cpu:       302.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 23:25:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 23:35:22 2021, MaxMem=  4294967296 cpu:      9588.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.30717794D+00-4.61636814D+00-2.21771877D-02
 Polarizability= 2.38485621D+02 3.34358958D+00 2.08057725D+02
                 3.41872577D-01 3.22312928D+00 2.04547976D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000055754    0.000045170   -0.000021997
      2        6           0.000014452   -0.000035976    0.000003865
      3        6          -0.000005385   -0.000000379    0.000008278
      4        1          -0.000005751    0.000010676    0.000024045
      5        1           0.000005008   -0.000001722    0.000006061
      6        1           0.000004405    0.000002850    0.000007812
      7        6          -0.000008598   -0.000012339   -0.000019640
      8        1          -0.000096005   -0.000005584   -0.000055443
      9        1          -0.000007080    0.000010330   -0.000019225
     10        1           0.000004030   -0.000018588   -0.000008744
     11        6          -0.000052189    0.000026055   -0.000047939
     12        8          -0.000062320    0.000022992   -0.000000716
     13        7           0.000121852   -0.000084179    0.000146548
     14        1          -0.000064366   -0.000039619   -0.000056437
     15        1           0.000000059   -0.000062898    0.000007544
     16       29           0.000143433   -0.000000704   -0.000036600
     17        1           0.000132886    0.000081225   -0.000108931
     18        1           0.000039793    0.000034714    0.000145853
     19        1          -0.000089919   -0.000033961   -0.000115715
     20        6           0.000015389    0.000036476   -0.000002397
     21        6           0.000247014   -0.000081882   -0.000003721
     22        1          -0.000023187    0.000009174    0.000079481
     23        6           0.000120574   -0.000088971   -0.000148640
     24        1          -0.000345765    0.000043756   -0.000004506
     25        8           0.000021110   -0.000031310   -0.000051034
     26        6          -0.000214002    0.000106024    0.000090751
     27        1          -0.000021185   -0.000019736    0.000060817
     28        7           0.000144046   -0.000220620   -0.000126156
     29        6           0.000114030    0.000125976    0.000035553
     30        8          -0.000258272    0.000024807    0.000090434
     31        1           0.000013322    0.000039450    0.000014884
     32        1           0.000048192    0.000016692   -0.000032567
     33       17           0.000012661    0.000087240    0.000001736
     34        1          -0.000040923    0.000031497    0.000005551
     35        1          -0.000036495   -0.000037843   -0.000013081
     36        8           0.000003756    0.000069924   -0.000024458
     37        1           0.000033929    0.000068062    0.000003737
     38        1           0.000027640   -0.000103795    0.000008431
     39        1           0.000004313   -0.000001963   -0.000025307
     40        1           0.000003793   -0.000011021    0.000181871
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000345765 RMS     0.000080420
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 23:35:23 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000348977 RMS     0.000090300
 Search for a local minimum.
 Step number   3 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .90300D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.26D-05 DEPred=-1.29D-04 R=-9.75D-02
 Trust test=-9.75D-02 RLast= 4.90D-01 DXMaxT set to 2.52D-01
 ITU= -1  1  0
     Eigenvalues ---    0.00022   0.00138   0.00212   0.00217   0.00288
     Eigenvalues ---    0.00292   0.00310   0.00331   0.00380   0.00416
     Eigenvalues ---    0.00502   0.00687   0.00823   0.01128   0.01336
     Eigenvalues ---    0.01659   0.01770   0.02017   0.02050   0.02805
     Eigenvalues ---    0.03166   0.03359   0.03570   0.03582   0.03834
     Eigenvalues ---    0.03888   0.04213   0.04304   0.04421   0.04562
     Eigenvalues ---    0.04599   0.04657   0.04723   0.04736   0.04783
     Eigenvalues ---    0.04840   0.04859   0.04871   0.04884   0.04947
     Eigenvalues ---    0.05050   0.05130   0.05180   0.05256   0.05360
     Eigenvalues ---    0.05448   0.05766   0.05907   0.06364   0.07562
     Eigenvalues ---    0.08098   0.09038   0.09457   0.12674   0.12736
     Eigenvalues ---    0.12861   0.13079   0.13124   0.13403   0.13887
     Eigenvalues ---    0.14412   0.14580   0.15240   0.15331   0.15731
     Eigenvalues ---    0.15863   0.16121   0.16184   0.16951   0.17478
     Eigenvalues ---    0.19037   0.19484   0.19512   0.20235   0.21397
     Eigenvalues ---    0.22312   0.24127   0.24938   0.27497   0.27830
     Eigenvalues ---    0.30200   0.30552   0.31272   0.31571   0.31841
     Eigenvalues ---    0.32257   0.33623   0.34255   0.34970   0.34997
     Eigenvalues ---    0.35041   0.35116   0.35184   0.35311   0.35328
     Eigenvalues ---    0.35389   0.35678   0.35688   0.36009   0.36111
     Eigenvalues ---    0.36213   0.36260   0.36467   0.36965   0.46858
     Eigenvalues ---    0.47015   0.47775   0.47873   0.49927   0.50399
     Eigenvalues ---    0.54981   0.55056   0.80153   0.81473
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-8.42711926D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -1.26D-05 SmlDif=  1.00D-05
 RMS Error=  0.5768429651D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.71422    0.28578
 Iteration  1 RMS(Cart)=  0.04077467 RMS(Int)=  0.00067947
 Iteration  2 RMS(Cart)=  0.00107368 RMS(Int)=  0.00002425
 Iteration  3 RMS(Cart)=  0.00000044 RMS(Int)=  0.00002425
 ITry= 1 IFail=0 DXMaxC= 2.33D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91893   0.00015   0.00004  -0.00089  -0.00085   2.91809
    R2        2.85284   0.00004   0.00014   0.00042   0.00056   2.85340
    R3        2.79073   0.00000   0.00004  -0.00060  -0.00060   2.79013
    R4        2.05186   0.00003   0.00000   0.00035   0.00035   2.05222
    R5        2.88021   0.00000   0.00003   0.00042   0.00046   2.88067
    R6        2.88318   0.00001  -0.00007   0.00003  -0.00004   2.88315
    R7        2.05562  -0.00002   0.00000  -0.00003  -0.00003   2.05560
    R8        2.05219  -0.00001   0.00000   0.00009   0.00009   2.05228
    R9        2.05081   0.00000  -0.00001  -0.00004  -0.00005   2.05076
   R10        2.04738   0.00000  -0.00002  -0.00010  -0.00012   2.04726
   R11        2.05305  -0.00005  -0.00004   0.00018   0.00014   2.05319
   R12        2.05399   0.00000   0.00001  -0.00030  -0.00029   2.05370
   R13        2.04951  -0.00001   0.00001   0.00003   0.00004   2.04955
   R14        2.29825   0.00000  -0.00013   0.00016   0.00006   2.29831
   R15        2.45091  -0.00006  -0.00013  -0.00002  -0.00015   2.45076
   R16        3.81955  -0.00001  -0.00250   0.00361   0.00114   3.82069
   R17        1.90378   0.00003  -0.00002   0.00027   0.00025   1.90403
   R18        1.90805  -0.00004  -0.00005   0.00027   0.00022   1.90827
   R19        3.87874   0.00010   0.00144  -0.00411  -0.00269   3.87605
   R20        3.89656  -0.00011  -0.00268  -0.00297  -0.00565   3.89092
   R21        3.85148   0.00008   0.00582  -0.01139  -0.00556   3.84592
   R22        4.59504   0.00007  -0.00169   0.00952   0.00783   4.60287
   R23        2.05764  -0.00018  -0.00015   0.00035   0.00020   2.05784
   R24        2.04839   0.00012  -0.00031  -0.00014  -0.00045   2.04795
   R25        2.05239  -0.00007   0.00020  -0.00009   0.00012   2.05250
   R26        2.88109   0.00001   0.00027  -0.00021   0.00006   2.88115
   R27        2.04937   0.00002  -0.00003   0.00004   0.00001   2.04938
   R28        2.88489   0.00005   0.00030   0.00045   0.00075   2.88564
   R29        2.92437  -0.00003  -0.00027   0.00037   0.00010   2.92447
   R30        2.05339  -0.00003  -0.00004  -0.00002  -0.00006   2.05333
   R31        2.05078   0.00024  -0.00001   0.00027   0.00025   2.05103
   R32        2.04950  -0.00003  -0.00004  -0.00010  -0.00014   2.04935
   R33        2.44976   0.00002   0.00011  -0.00032  -0.00020   2.44956
   R34        1.81706   0.00004   0.00002   0.00006   0.00008   1.81714
   R35        2.78669  -0.00022  -0.00016  -0.00010  -0.00027   2.78642
   R36        2.84878   0.00020   0.00072   0.00044   0.00114   2.84992
   R37        2.05006  -0.00003   0.00009   0.00005   0.00014   2.05020
   R38        1.90842   0.00002   0.00016  -0.00032  -0.00016   1.90826
   R39        1.90395  -0.00012  -0.00016  -0.00080  -0.00096   1.90299
   R40        2.29855   0.00035  -0.00067   0.00111   0.00044   2.29899
   R41        1.81690   0.00003   0.00001   0.00007   0.00007   1.81697
    A1        2.00204   0.00003   0.00002   0.00523   0.00529   2.00732
    A2        1.96067   0.00010   0.00007   0.00224   0.00236   1.96303
    A3        1.89380  -0.00011  -0.00047  -0.00071  -0.00120   1.89259
    A4        1.87510  -0.00010   0.00011  -0.00094  -0.00096   1.87414
    A5        1.83851   0.00005   0.00002  -0.00325  -0.00321   1.83530
    A6        1.88697   0.00002   0.00027  -0.00340  -0.00312   1.88385
    A7        1.97175  -0.00012   0.00003  -0.00043  -0.00040   1.97135
    A8        1.96212   0.00021   0.00028   0.00129   0.00157   1.96369
    A9        1.81035   0.00000  -0.00012   0.00028   0.00017   1.81051
   A10        1.94970  -0.00008  -0.00006   0.00004  -0.00002   1.94968
   A11        1.86825   0.00005  -0.00012   0.00000  -0.00012   1.86813
   A12        1.89208  -0.00006  -0.00004  -0.00130  -0.00134   1.89074
   A13        1.94189   0.00001   0.00006  -0.00006  -0.00001   1.94189
   A14        1.90587  -0.00001  -0.00008   0.00032   0.00024   1.90611
   A15        1.95401   0.00000   0.00005  -0.00003   0.00002   1.95403
   A16        1.88320   0.00000   0.00000  -0.00021  -0.00021   1.88300
   A17        1.89182  -0.00001  -0.00003  -0.00020  -0.00023   1.89159
   A18        1.88487   0.00000  -0.00001   0.00019   0.00018   1.88506
   A19        1.96850   0.00007   0.00003   0.00010   0.00013   1.96863
   A20        1.93962   0.00001   0.00017   0.00084   0.00101   1.94063
   A21        1.91552  -0.00004  -0.00015  -0.00049  -0.00064   1.91488
   A22        1.88362  -0.00001   0.00004   0.00068   0.00072   1.88434
   A23        1.87625  -0.00004  -0.00010  -0.00152  -0.00162   1.87463
   A24        1.87696   0.00000   0.00000   0.00034   0.00034   1.87730
   A25        2.13958   0.00005   0.00016  -0.00104  -0.00097   2.13862
   A26        2.01096   0.00008   0.00003   0.00138   0.00145   2.01242
   A27        2.13232  -0.00013  -0.00019  -0.00043  -0.00057   2.13175
   A28        2.02140   0.00003   0.00033  -0.00094  -0.00069   2.02070
   A29        1.91058   0.00000   0.00032  -0.00085  -0.00047   1.91012
   A30        1.92453  -0.00008   0.00021  -0.00076  -0.00052   1.92401
   A31        1.97373   0.00007  -0.00080   0.00015  -0.00084   1.97288
   A32        1.85318  -0.00001  -0.00040  -0.00050  -0.00092   1.85226
   A33        1.97798  -0.00001  -0.00151   0.01012   0.00866   1.98665
   A34        1.81773   0.00002   0.00232  -0.00876  -0.00639   1.81134
   A35        1.40725  -0.00005   0.00045  -0.00091  -0.00051   1.40675
   A36        2.80368   0.00012   0.00377  -0.00500  -0.00125   2.80243
   A37        1.59246   0.00006  -0.00067   0.00668   0.00592   1.59837
   A38        1.76755  -0.00007  -0.00300  -0.00115  -0.00415   1.76340
   A39        1.77920   0.00002   0.00100  -0.00447  -0.00336   1.77584
   A40        2.79397  -0.00003  -0.00843   0.02689   0.01846   2.81244
   A41        1.72720   0.00007   0.00647  -0.01751  -0.01104   1.71616
   A42        1.39564   0.00000  -0.00191   0.00474   0.00280   1.39843
   A43        1.69806  -0.00005  -0.00188   0.00930   0.00741   1.70547
   A44        1.75328  -0.00005   0.00223  -0.01000  -0.00777   1.74551
   A45        1.88928   0.00003  -0.00017  -0.00007  -0.00024   1.88905
   A46        1.96359   0.00016   0.00083   0.00152   0.00235   1.96594
   A47        1.87689  -0.00007   0.00028   0.00007   0.00035   1.87724
   A48        1.94635  -0.00021  -0.00113  -0.00127  -0.00239   1.94396
   A49        1.88369   0.00005  -0.00015  -0.00009  -0.00025   1.88344
   A50        1.90118   0.00002   0.00034  -0.00017   0.00017   1.90135
   A51        1.88540  -0.00004   0.00115   0.00161   0.00275   1.88814
   A52        1.89939  -0.00005  -0.00083  -0.00013  -0.00095   1.89843
   A53        1.86439   0.00007   0.00278  -0.00125   0.00152   1.86591
   A54        1.91814   0.00025  -0.00050  -0.00011  -0.00062   1.91753
   A55        1.98083   0.00009  -0.00363   0.00073  -0.00290   1.97793
   A56        1.91331  -0.00032   0.00118  -0.00085   0.00034   1.91366
   A57        1.92865  -0.00004   0.00105  -0.00006   0.00100   1.92965
   A58        1.98109  -0.00035   0.00020  -0.00078  -0.00058   1.98051
   A59        1.91261   0.00016  -0.00088   0.00017  -0.00071   1.91190
   A60        1.88151   0.00020   0.00134   0.00091   0.00225   1.88376
   A61        1.88689  -0.00002  -0.00022   0.00005  -0.00017   1.88672
   A62        1.86996   0.00007  -0.00157  -0.00026  -0.00183   1.86813
   A63        1.93301   0.00004  -0.00010   0.00022   0.00012   1.93313
   A64        1.92935  -0.00019   0.00298  -0.00131   0.00169   1.93105
   A65        1.96159   0.00032  -0.00057   0.00104   0.00047   1.96206
   A66        1.90376  -0.00015  -0.00154  -0.00021  -0.00176   1.90200
   A67        1.84968  -0.00004  -0.00164   0.00247   0.00080   1.85047
   A68        1.93876   0.00005  -0.00035  -0.00105  -0.00140   1.93736
   A69        1.88012   0.00001   0.00110  -0.00090   0.00021   1.88033
   A70        1.94154   0.00019   0.00111   0.00180   0.00292   1.94446
   A71        1.81494  -0.00012  -0.00288   0.00646   0.00357   1.81851
   A72        1.99810  -0.00001   0.00257  -0.00962  -0.00704   1.99106
   A73        1.92831  -0.00003  -0.00141   0.00119  -0.00023   1.92807
   A74        1.92489  -0.00011   0.00050  -0.00049   0.00003   1.92491
   A75        1.85041   0.00007  -0.00034   0.00131   0.00096   1.85137
   A76        2.01316  -0.00002   0.00044  -0.00024   0.00022   2.01338
   A77        2.14049   0.00009   0.00020  -0.00074  -0.00054   2.13995
   A78        2.12952  -0.00007  -0.00064   0.00098   0.00032   2.12984
   A79        2.00388  -0.00006  -0.00038   0.00032  -0.00005   2.00383
   A80        1.93157  -0.00007   0.00004  -0.00067  -0.00063   1.93094
    D1       -1.35374   0.00000   0.00213   0.00209   0.00418  -1.34956
    D2        0.87252  -0.00003   0.00230   0.00288   0.00515   0.87767
    D3        2.91280   0.00000   0.00232   0.00212   0.00441   2.91721
    D4        2.78149   0.00002   0.00190  -0.00260  -0.00067   2.78082
    D5       -1.27544  -0.00001   0.00208  -0.00181   0.00030  -1.27514
    D6        0.76484   0.00002   0.00209  -0.00256  -0.00044   0.76440
    D7        0.69627   0.00000   0.00184   0.00071   0.00255   0.69883
    D8        2.92253  -0.00002   0.00201   0.00151   0.00352   2.92605
    D9       -1.32038   0.00001   0.00203   0.00075   0.00278  -1.31759
   D10       -2.23292  -0.00011   0.00139  -0.03610  -0.03472  -2.26764
   D11        0.93544  -0.00010   0.00123  -0.03265  -0.03142   0.90402
   D12       -0.03968  -0.00003   0.00158  -0.03016  -0.02856  -0.06824
   D13        3.12869  -0.00002   0.00143  -0.02671  -0.02526   3.10342
   D14        1.96907  -0.00003   0.00195  -0.03600  -0.03405   1.93502
   D15       -1.14575  -0.00001   0.00180  -0.03255  -0.03076  -1.17651
   D16       -1.73623   0.00010  -0.00452   0.05579   0.05126  -1.68497
   D17        0.29639   0.00004  -0.00470   0.05424   0.04956   0.34595
   D18        2.32351   0.00006  -0.00216   0.04288   0.04072   2.36423
   D19        2.32925   0.00006  -0.00468   0.04818   0.04348   2.37273
   D20       -1.92131  -0.00001  -0.00486   0.04663   0.04178  -1.87953
   D21        0.10581   0.00002  -0.00232   0.03526   0.03294   0.13875
   D22        0.35296   0.00004  -0.00489   0.05404   0.04914   0.40211
   D23        2.38559  -0.00002  -0.00507   0.05249   0.04745   2.43304
   D24       -1.87048   0.00000  -0.00252   0.04112   0.03861  -1.83187
   D25       -0.91613   0.00006   0.00109   0.00399   0.00508  -0.91105
   D26       -2.99297   0.00006   0.00111   0.00408   0.00519  -2.98778
   D27        1.20378   0.00005   0.00114   0.00366   0.00479   1.20858
   D28        3.13429  -0.00007   0.00074   0.00255   0.00329   3.13758
   D29        1.05746  -0.00007   0.00075   0.00264   0.00339   1.06085
   D30       -1.02898  -0.00008   0.00078   0.00222   0.00300  -1.02598
   D31        1.06563   0.00002   0.00089   0.00411   0.00500   1.07063
   D32       -1.01121   0.00002   0.00091   0.00420   0.00511  -1.00610
   D33       -3.09765   0.00002   0.00094   0.00378   0.00472  -3.09293
   D34        0.90176   0.00008   0.00103   0.00660   0.00763   0.90939
   D35       -1.21616   0.00003   0.00084   0.00503   0.00587  -1.21029
   D36        2.99317   0.00005   0.00082   0.00440   0.00522   2.99839
   D37        3.13967   0.00004   0.00125   0.00712   0.00837  -3.13515
   D38        1.02174  -0.00001   0.00105   0.00555   0.00661   1.02835
   D39       -1.05211   0.00000   0.00104   0.00492   0.00596  -1.04615
   D40       -1.08911   0.00001   0.00105   0.00633   0.00737  -1.08173
   D41        3.07615  -0.00004   0.00085   0.00476   0.00561   3.08177
   D42        1.00230  -0.00002   0.00084   0.00413   0.00497   1.00727
   D43       -0.04981   0.00003  -0.00012   0.00925   0.00912  -0.04069
   D44        3.06317   0.00002   0.00005   0.00559   0.00563   3.06880
   D45        3.11814   0.00001   0.00017  -0.00461  -0.00445   3.11369
   D46        0.00319   0.00002   0.00001  -0.00117  -0.00116   0.00203
   D47        0.08675  -0.00002  -0.00099   0.01009   0.00910   0.09585
   D48       -1.64769   0.00003  -0.00672   0.02778   0.02106  -1.62663
   D49       -2.73584   0.00002   0.00812  -0.01684  -0.00874  -2.74458
   D50        1.78599   0.00006   0.00616  -0.00794  -0.00176   1.78423
   D51       -0.10555  -0.00001   0.00188  -0.02637  -0.02449  -0.13003
   D52        2.69516   0.00011   0.00595  -0.03212  -0.02617   2.66898
   D53        1.06355   0.00007   0.01163  -0.04393  -0.03229   1.03126
   D54       -1.85180   0.00008   0.00577  -0.02752  -0.02175  -1.87354
   D55       -2.29311  -0.00005   0.00334  -0.03372  -0.03037  -2.32348
   D56        0.50759   0.00006   0.00741  -0.03946  -0.03205   0.47554
   D57       -1.12401   0.00002   0.01310  -0.05128  -0.03817  -1.16218
   D58        2.24383   0.00003   0.00723  -0.03487  -0.02763   2.21620
   D59        1.98399  -0.00005   0.00318  -0.03277  -0.02959   1.95440
   D60       -1.49849   0.00007   0.00724  -0.03851  -0.03128  -1.52977
   D61       -3.13009   0.00003   0.01293  -0.05033  -0.03739   3.11570
   D62        0.23774   0.00004   0.00707  -0.03392  -0.02685   0.21089
   D63       -0.80191  -0.00001   0.02274  -0.06938  -0.04666  -0.84857
   D64       -2.87765   0.00000   0.02553  -0.07545  -0.04994  -2.92759
   D65        1.39472   0.00000   0.02649  -0.07631  -0.04985   1.34487
   D66       -2.47271   0.00003   0.01633  -0.05120  -0.03486  -2.50757
   D67        1.73473   0.00004   0.01913  -0.05727  -0.03814   1.69659
   D68       -0.27608   0.00004   0.02008  -0.05814  -0.03805  -0.31413
   D69        0.31631   0.00000   0.00752  -0.02332  -0.01580   0.30050
   D70       -1.75943   0.00001   0.01031  -0.02939  -0.01909  -1.77852
   D71        2.51294   0.00001   0.01126  -0.03026  -0.01900   2.49394
   D72        2.05099  -0.00004   0.00991  -0.03452  -0.02460   2.02639
   D73       -0.02475  -0.00003   0.01270  -0.04059  -0.02788  -0.05263
   D74       -2.03557  -0.00003   0.01366  -0.04146  -0.02779  -2.06336
   D75        2.74393   0.00012   0.00015   0.00725   0.00745   2.75138
   D76        1.60466   0.00007  -0.00893   0.02346   0.01453   1.61919
   D77       -0.09484   0.00002  -0.00554   0.01873   0.01316  -0.08167
   D78       -1.76421   0.00006  -0.00290   0.00677   0.00387  -1.76034
   D79       -0.92370  -0.00005  -0.00614  -0.00539  -0.01153  -0.93523
   D80       -2.99370  -0.00011  -0.00553  -0.00611  -0.01165  -3.00535
   D81        1.14011   0.00006  -0.00412  -0.00544  -0.00956   1.13055
   D82       -3.05038  -0.00006  -0.00570  -0.00546  -0.01116  -3.06154
   D83        1.16281  -0.00012  -0.00508  -0.00619  -0.01128   1.15153
   D84       -0.98657   0.00005  -0.00368  -0.00551  -0.00919  -0.99576
   D85        1.15565  -0.00002  -0.00504  -0.00447  -0.00951   1.14614
   D86       -0.91435  -0.00007  -0.00443  -0.00519  -0.00962  -0.92398
   D87       -3.06373   0.00009  -0.00302  -0.00452  -0.00753  -3.07127
   D88       -3.08805  -0.00012  -0.02062  -0.00885  -0.02947  -3.11752
   D89        1.07910  -0.00010  -0.02328  -0.00944  -0.03272   1.04638
   D90       -1.01054  -0.00007  -0.02080  -0.00871  -0.02952  -1.04006
   D91       -1.02669  -0.00005  -0.02002  -0.00705  -0.02707  -1.05376
   D92        3.14047  -0.00003  -0.02268  -0.00764  -0.03032   3.11015
   D93        1.05082   0.00000  -0.02020  -0.00691  -0.02711   1.02370
   D94        1.16184   0.00002  -0.02414  -0.00680  -0.03094   1.13090
   D95       -0.95419   0.00003  -0.02681  -0.00738  -0.03419  -0.98838
   D96       -3.04384   0.00006  -0.02433  -0.00666  -0.03099  -3.07482
   D97       -0.78301  -0.00009  -0.03038  -0.01378  -0.04416  -0.82717
   D98        1.27973  -0.00005  -0.03084  -0.01088  -0.04171   1.23802
   D99       -2.91959   0.00007  -0.03085  -0.01149  -0.04233  -2.96193
   D100      -2.85891  -0.00014  -0.03150  -0.01537  -0.04686  -2.90577
   D101      -0.79617  -0.00010  -0.03195  -0.01246  -0.04442  -0.84059
   D102       1.28769   0.00002  -0.03196  -0.01307  -0.04503   1.24266
   D103       1.27225  -0.00029  -0.02916  -0.01509  -0.04425   1.22799
   D104      -2.94820  -0.00025  -0.02961  -0.01218  -0.04181  -2.99001
   D105      -0.86434  -0.00013  -0.02963  -0.01280  -0.04243  -0.90676
   D106      -3.12279  -0.00002  -0.00085  -0.00138  -0.00223  -3.12501
   D107       0.02395   0.00002  -0.00055  -0.00136  -0.00191   0.02204
   D108       1.68658   0.00029  -0.00805   0.02634   0.01829   1.70488
   D109      -2.59009   0.00024  -0.01177   0.03604   0.02427  -2.56582
   D110      -0.55007   0.00024  -0.01274   0.03806   0.02533  -0.52474
   D111      -0.44335   0.00003  -0.00803   0.02429   0.01626  -0.42709
   D112       1.56316  -0.00002  -0.01175   0.03399   0.02223   1.58540
   D113      -2.68000  -0.00002  -0.01272   0.03601   0.02329  -2.65671
   D114      -2.48064   0.00001  -0.00822   0.02448   0.01627  -2.46437
   D115      -0.47412  -0.00004  -0.01194   0.03418   0.02225  -0.45187
   D116       1.56590  -0.00004  -0.01291   0.03620   0.02330   1.58920
   D117       1.45155   0.00001   0.00111  -0.01012  -0.00901   1.44254
   D118      -1.69515  -0.00002   0.00081  -0.01015  -0.00933  -1.70448
   D119      -2.72244  -0.00006   0.00336  -0.00952  -0.00614  -2.72858
   D120       0.41404  -0.00009   0.00306  -0.00954  -0.00645   0.40759
   D121      -0.64605  -0.00001   0.00264  -0.00990  -0.00725  -0.65330
   D122       2.49043  -0.00005   0.00235  -0.00992  -0.00757   2.48287
   D123       2.97498   0.00001   0.00239  -0.01027  -0.00784   2.96714
   D124      -0.16113   0.00005   0.00271  -0.01025  -0.00750  -0.16864
         Item               Value     Threshold  Converged?
 Maximum Force            0.000349     0.000450     YES
 RMS     Force            0.000090     0.000300     YES
 Maximum Displacement     0.233129     0.001800     NO 
 RMS     Displacement     0.040867     0.001200     NO 
 Predicted change in Energy=-2.973566D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 23:35:24 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.449211   -1.075297   -0.095906
      2          6           0       -3.864426   -0.853872   -0.672660
      3          6           0       -4.920564   -1.730146   -0.008987
      4          1           0       -4.625775   -2.775372   -0.015356
      5          1           0       -5.852798   -1.643389   -0.557718
      6          1           0       -5.106694   -1.433953    1.016343
      7          6           0       -4.271029    0.616644   -0.674321
      8          1           0       -3.532919    1.256930   -1.149416
      9          1           0       -4.429918    0.981415    0.336997
     10          1           0       -5.202700    0.738013   -1.216133
     11          6           0       -2.194279   -0.418891    1.239796
     12          8           0       -1.219217    0.276582    1.451318
     13          7           0       -1.387278   -0.625879   -1.018023
     14          1           0       -1.046265   -1.413325   -1.546068
     15          1           0       -1.763269    0.023403   -1.693884
     16         29           0        0.089522    0.445215   -0.080524
     17          1           0        2.386002   -2.001078    0.087296
     18          1           0        4.057530   -1.382779    1.781898
     19          1           0        5.287511   -1.186226    0.541215
     20          6           0        4.375011   -1.715203    0.800490
     21          6           0        3.298743   -1.520511   -0.261707
     22          1           0        4.657310   -1.738820   -1.930387
     23          6           0        3.733367   -2.181152   -1.568013
     24          1           0        2.993565   -2.104247   -2.358444
     25          8           0        3.788100    1.159500    1.353496
     26          6           0        2.954367   -0.034004   -0.519891
     27          1           0        4.610828   -2.771238    0.873217
     28          7           0        1.708563    0.083031   -1.299929
     29          6           0        2.719172    0.732155    0.757644
     30          8           0        1.600868    0.936777    1.190749
     31          1           0        3.563408    1.624121    2.164852
     32          1           0        3.909240   -3.237863   -1.399168
     33         17           0       -0.477920    2.653434   -0.937604
     34          1           0       -3.777530   -1.185964   -1.704851
     35          1           0       -2.312180   -2.138252    0.079357
     36          8           0       -3.070940   -0.676257    2.160199
     37          1           0       -2.831122   -0.246533    2.986220
     38          1           0        3.783578    0.435261   -1.038786
     39          1           0        1.746455    0.889036   -1.907082
     40          1           0        1.598004   -0.715619   -1.903266
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544185   0.000000
     3  C    2.558118   1.524384   0.000000
     4  H    2.763001   2.168840   1.086020   0.000000
     5  H    3.481438   2.142469   1.085216   1.755315   0.000000
     6  H    2.903093   2.175421   1.083364   1.759287   1.754481
     7  C    2.552695   1.525696   2.524280   3.473594   2.761040
     8  H    2.779135   2.189218   3.485507   4.328959   3.760823
     9  H    2.888023   2.169670   2.777230   3.778355   3.116842
    10  H    3.482055   2.149520   2.761994   3.757470   2.554841
    11  C    1.509953   2.576060   3.272840   3.611175   4.256198
    12  O    2.394653   3.575799   4.456391   4.803144   5.403017
    13  N    1.476475   2.511477   3.836883   4.014166   4.603052
    14  H    2.045847   3.002975   4.180094   4.124457   4.912487
    15  H    2.056986   2.495470   3.985264   4.341030   4.559969
    16  Cu   2.959283   4.203802   5.462442   5.710556   6.316736
    17  H    4.926450   6.400114   7.312221   7.055146   8.271748
    18  H    6.779260   8.310354   9.161556   8.976036  10.186085
    19  H    7.763703   9.238068  10.237351  10.055267  11.203711
    20  C    6.912526   8.414297   9.330766   9.099655  10.317848
    21  C    5.767554   7.205850   8.225863   8.027038   9.157152
    22  H    7.369411   8.659387   9.768701   9.535064  10.599797
    23  C    6.450913   7.764650   8.804800   8.522857   9.654245
    24  H    5.983446   7.171983   8.263978   7.999675   9.039532
    25  O    6.782266   8.168239   9.276166   9.388838  10.220365
    26  C    5.519303   6.869604   8.071707   8.076398   8.953084
    27  H    7.325269   8.825869   9.628582   9.279246  10.621069
    28  N    4.480902   5.685900   6.992816   7.067138   7.791379
    29  C    5.541445   6.921345   8.063263   8.176094   8.991777
    30  O    4.701815   6.045507   7.147092   7.348865   8.079080
    31  H    6.967745   8.328544   9.378404   9.548380  10.332180
    32  H    6.841424   8.163401   9.064837   8.658829   9.927124
    33  Cl   4.300916   4.882603   6.309928   6.893996   6.891758
    34  H    2.089350   1.087775   2.116275   2.469845   2.414931
    35  H    1.085987   2.150495   2.641594   2.401585   3.631354
    36  O    2.373982   2.947246   3.039270   3.399535   4.007637
    37  H    3.214375   3.850192   3.941845   4.315699   4.862225
    38  H    6.482165   7.764527   9.028376   9.059404   9.869750
    39  H    4.974191   6.003624   7.410264   7.590245   8.122968
    40  H    4.447007   5.601040   6.863621   6.822185   7.627956
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785971   0.000000
     8  H    3.795804   1.086502   0.000000
     9  H    2.598758   1.086770   1.757822   0.000000
    10  H    3.116184   1.084575   1.749827   1.751757   0.000000
    11  C    3.092320   3.008167   3.210711   2.788187   4.052236
    12  O    4.269381   3.734641   3.616368   3.470894   4.816259
    13  N    4.315749   3.158800   2.857623   3.698261   4.056710
    14  H    4.801402   3.908941   3.670292   4.553002   4.691808
    15  H    4.543975   2.771336   2.224791   3.486156   3.545222
    16  Cu   5.633387   4.404133   3.863094   4.570249   5.420605
    17  H    7.571344   7.193649   6.868602   7.444084   8.172511
    18  H    9.196287   8.910421   8.554273   8.928266   9.961818
    19  H   10.408007   9.802732   9.307375   9.958353  10.809047
    20  C    9.488331   9.075604   8.670125   9.220269  10.090471
    21  C    8.502486   7.876492   7.427907   8.145568   8.847960
    22  H   10.203525   9.318860   8.755814   9.752868  10.191401
    23  C    9.240340   8.526236   8.049506   8.959360   9.407372
    24  H    8.800720   7.938126   7.440044   8.479081   8.749975
    25  O    9.271302   8.328043   7.737660   8.282561   9.360296
    26  C    8.324697   7.256276   6.644373   7.502866   8.223047
    27  H    9.810150   9.631200   9.307943   9.803317  10.629467
    28  N    7.356227   6.035863   5.373437   6.416196   6.942736
    29  C    8.124231   7.136300   6.557508   7.165791   8.164061
    30  O    7.116331   6.169291   5.651075   6.091081   7.219497
    31  H    9.265072   8.393707   7.840731   8.224803   9.437209
    32  H    9.506622   9.071904   8.697775   9.505691   9.943267
    33  Cl   6.476897   4.313411   3.365726   4.476444   5.105876
    34  H    3.038598   2.134228   2.517155   3.048326   2.443694
    35  H    3.030393   3.463318   3.811475   3.779354   4.278586
    36  O    2.454955   3.338609   3.860594   2.814030   4.236057
    37  H    3.235522   4.027153   4.456052   3.329021   4.924782
    38  H    9.314207   8.064889   7.363322   8.345813   8.993126
    39  H    7.804379   6.148496   5.346138   6.572063   6.985054
    40  H    7.347999   6.142539   5.548479   6.650906   6.988188
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216211   0.000000
    13  N    2.406624   2.634450   0.000000
    14  H    3.172991   3.445290   1.007568   0.000000
    15  H    2.997977   3.201935   1.009814   1.612492   0.000000
    16  Cu   2.775908   2.021824   2.051118   2.625262   2.492727
    17  H    4.981018   4.477264   4.165398   3.846269   4.948492
    18  H    6.348863   5.541374   6.169148   6.093030   6.923880
    19  H    7.553409   6.730943   6.877355   6.672708   7.494822
    20  C    6.710364   5.973791   6.139837   5.915040   6.850046
    21  C    5.800117   5.155187   4.830235   4.532126   5.482587
    22  H    7.663976   7.073283   6.213540   5.725767   6.662221
    23  C    6.791637   6.299595   5.379811   4.840963   5.923590
    24  H    6.534636   6.158747   4.813946   4.178223   5.253189
    25  O    6.188142   5.085503   5.966257   6.196611   6.433890
    26  C    5.454648   4.626114   4.410026   4.354379   4.861856
    27  H    7.209535   6.604001   6.645045   6.300759   7.418163
    28  N    4.683407   4.022277   3.188456   3.144637   3.494620
    29  C    5.069455   4.024877   4.675487   4.908023   5.157964
    30  O    4.030308   2.908029   4.031077   4.474423   4.524685
    31  H    6.179044   5.019810   6.300991   6.651773   6.769463
    32  H    7.222443   6.839420   5.917841   5.282760   6.549815
    33  Cl   4.138374   3.450492   3.404011   4.151117   3.023433
    34  H    3.430165   4.318033   2.549261   2.745307   2.349454
    35  H    2.077672   2.984672   2.084937   2.184049   2.849288
    36  O    1.296887   2.199840   3.596993   4.287074   4.129587
    37  H    1.866889   2.286441   4.273471   5.008867   4.807967
    38  H    6.454168   5.590506   5.278655   5.196344   5.600562
    39  H    5.209884   4.522074   3.592446   3.637373   3.621178
    40  H    4.934399   4.491596   3.115063   2.757996   3.447920
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.359513   0.000000
    18  H    4.749238   2.459264   0.000000
    19  H    5.483360   3.047750   1.758062   0.000000
    20  C    4.879447   2.132259   1.083726   1.086138   0.000000
    21  C    3.767758   1.088964   2.184274   2.170629   1.524639
    22  H    5.390425   3.049371   3.777243   2.609853   2.745531
    23  C    4.731599   2.141931   3.458957   2.802513   2.497723
    24  H    4.485770   2.522186   4.335317   3.809590   3.469671
    25  O    4.030645   3.682173   2.592162   2.900080   2.985665
    26  C    2.937691   2.135672   2.886936   2.810182   2.566723
    27  H    5.630044   2.482070   1.749188   1.755104   1.084486
    28  N    2.058985   2.593613   4.142935   4.220153   3.841270
    29  C    2.774873   2.833889   2.704301   3.213003   2.955198
    30  O    2.035174   3.234970   3.430012   4.303529   3.857611
    31  H    4.301095   4.341035   3.071198   3.675156   3.697467
    32  H    5.467553   2.461599   3.685446   3.142281   2.715499
    33  Cl   2.435736   5.560301   6.652594   7.083084   6.756989
    34  H    4.500364   6.470342   8.578130   9.339153   8.545218
    35  H    3.531011   4.700191   6.636460   7.673003   6.739253
    36  O    4.033244   5.985841   7.173380   8.529061   7.640053
    37  H    4.291106   6.220978   7.084841   8.530725   7.672207
    38  H    3.816335   3.026058   3.366984   2.717984   2.890887
    39  H    2.505737   3.569219   4.910274   4.779116   4.585010
    40  H    2.635421   2.497135   4.480492   4.450777   4.002654
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.162835   0.000000
    23  C    1.527016   1.086574   0.000000
    24  H    2.197768   1.756365   1.085359   0.000000
    25  O    3.167146   4.465386   4.438261   5.006179   0.000000
    26  C    1.547565   2.792116   2.513095   2.769064   2.372582
    27  H    2.138677   2.988017   2.660403   3.674786   4.044534
    28  N    2.485543   3.523028   3.049299   2.748794   3.538916
    29  C    2.539583   4.133715   3.863240   4.222614   1.296253
    30  O    3.321245   5.122708   4.677584   4.876904   2.204558
    31  H    3.980822   5.410820   5.333222   5.889452   0.961591
    32  H    2.148447   1.757535   1.084472   1.744637   5.189281
    33  Cl   5.669377   6.829941   6.442482   6.058508   5.067534
    34  H    7.229676   8.455946   7.577776   6.864266   8.490786
    35  H    5.655120   7.264462   6.266124   5.839089   7.050675
    36  O    6.866677   8.808393   7.903346   7.696461   7.146133
    37  H    7.053176   9.081660   8.220481   8.120561   6.961094
    38  H    2.159621   2.506988   2.669872   2.968959   2.499511
    39  H    3.304962   3.921639   3.672716   3.273951   3.856532
    40  H    2.497014   3.225992   2.611505   2.020659   4.349609
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.489565   0.000000
    28  N    1.474511   4.614386   0.000000
    29  C    1.508115   3.983150   2.382498   0.000000
    30  O    2.387606   4.786445   2.635139   1.216574   0.000000
    31  H    3.213744   4.699424   4.221388   1.867772   2.296275
    32  H    3.456823   2.423572   3.985119   4.672167   5.428063
    33  Cl   4.379201   7.655161   3.393959   4.097142   3.434845
    34  H    6.931780   8.917627   5.645487   7.207648   6.466660
    35  H    5.702936   6.997066   4.796134   5.832136   5.099308
    36  O    6.625685   8.065658   5.949173   6.121780   5.036617
    37  H    6.768299   8.137662   6.252074   6.060540   4.926102
    38  H    1.084921   3.823838   2.120837   2.109091   3.160153
    39  H    2.057997   5.415931   1.009809   2.841048   3.101617
    40  H    2.053788   4.583834   1.007017   3.230094   3.507613
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.038272   0.000000
    33  Cl   5.197792   7.359864   0.000000
    34  H    8.761310   7.961794   5.120261   0.000000
    35  H    7.281983   6.488548   5.230581   2.497499   0.000000
    36  O    7.021847   8.243412   5.235168   3.962031   2.653875
    37  H    6.712973   8.579754   5.416988   4.876922   3.506815
    38  H    3.424201   3.692900   4.805298   7.761596   6.710550
    39  H    4.519105   4.686888   3.000138   5.904314   5.439019
    40  H    5.087905   3.457982   4.073388   5.399718   4.609145
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961501   0.000000
    38  H    7.645483   7.773016   0.000000
    39  H    6.496169   6.796185   2.260470   0.000000
    40  H    6.189697   6.613946   2.616981   1.611513   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.70D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.439299   -1.088136   -0.106462
      2          6           0       -3.852483   -0.881545   -0.693606
      3          6           0       -4.905788   -1.762531   -0.031669
      4          1           0       -4.602520   -2.805347   -0.030057
      5          1           0       -5.835110   -1.686515   -0.586894
      6          1           0       -5.100961   -1.461954    0.990700
      7          6           0       -4.270946    0.585585   -0.706443
      8          1           0       -3.534969    1.229097   -1.180486
      9          1           0       -4.439344    0.954877    0.301691
     10          1           0       -5.200030    0.696254   -1.254947
     11          6           0       -2.198362   -0.421991    1.227014
     12          8           0       -1.230351    0.282589    1.440768
     13          7           0       -1.375069   -0.635428   -1.024314
     14          1           0       -1.024278   -1.423109   -1.545559
     15          1           0       -1.751902    0.006870   -1.706349
     16         29           0        0.086901    0.453015   -0.083560
     17          1           0        2.401951   -1.973530    0.113289
     18          1           0        4.057385   -1.331912    1.815007
     19          1           0        5.293767   -1.132528    0.581156
     20          6           0        4.383911   -1.667398    0.837616
     21          6           0        3.313023   -1.487584   -0.232612
     22          1           0        4.684118   -1.704464   -1.891201
     23          6           0        3.761449   -2.152191   -1.532223
     24          1           0        3.026197   -2.085857   -2.327842
     25          8           0        3.770192    1.205582    1.370094
     26          6           0        2.958320   -0.005437   -0.501654
     27          1           0        4.627783   -2.721046    0.918004
     28          7           0        1.716702    0.096974   -1.290375
     29          6           0        2.708646    0.766138    0.769859
     30          8           0        1.585936    0.964161    1.194549
     31          1           0        3.536486    1.673031    2.177268
     32          1           0        3.944763   -3.206448   -1.356104
     33         17           0       -0.492803    2.651574   -0.957112
     34          1           0       -3.756203   -1.218865   -1.723267
     35          1           0       -2.294817   -2.148915    0.075861
     36          8           0       -3.078872   -0.681161    2.143228
     37          1           0       -2.847906   -0.244748    2.968264
     38          1           0        3.787062    0.467551   -1.017913
     39          1           0        1.752016    0.899747   -1.901949
     40          1           0        1.616526   -0.706014   -1.889756
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5511168      0.1842703      0.1715075
 Leave Link  202 at Wed Jul 21 23:35:24 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2163.2186665702 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2749
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.14D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       5.75%
 GePol: Cavity surface area                          =    371.901 Ang**2
 GePol: Cavity volume                                =    402.166 Ang**3
 Leave Link  301 at Wed Jul 21 23:35:24 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.24D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Jul 21 23:35:26 2021, MaxMem=  4294967296 cpu:        28.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 23:35:26 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2290.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999895    0.014484   -0.000841    0.000180 Ang=   1.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75247644132    
 Leave Link  401 at Wed Jul 21 23:35:32 2021, MaxMem=  4294967296 cpu:        86.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22671003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2749.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.70D-15 for   2362   1855.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2749.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.84D-12 for   2396   1891.
 E= -2905.09602325533    
 DIIS: error= 1.67D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09602325533     IErMin= 1 ErrMin= 1.67D-03
 ErrMax= 1.67D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 1.38D-02
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 GapD=    0.449 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.31D-03 MaxDP=3.01D-01              OVMax= 1.21D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.17D-03    CP:  9.81D-01
 E= -2905.10106033429     Delta-E=       -0.005037078958 Rises=F Damp=F
 DIIS: error= 3.10D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10106033429     IErMin= 2 ErrMin= 3.10D-04
 ErrMax= 3.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-04 BMatP= 1.38D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03
 Coeff-Com: -0.116D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.116D+00 0.112D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.44D-02 DE=-5.04D-03 OVMax= 2.88D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.37D-05    CP:  9.81D-01  1.07D+00
 E= -2905.10121943895     Delta-E=       -0.000159104656 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10121943895     IErMin= 3 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 3.36D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
 Coeff-Com: -0.583D-01 0.461D+00 0.597D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.583D-01 0.461D+00 0.597D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.78D-05 MaxDP=1.07D-02 DE=-1.59D-04 OVMax= 8.46D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.78D-05    CP:  9.80D-01  1.07D+00  1.07D+00
 E= -2905.10123558807     Delta-E=       -0.000016149125 Rises=F Damp=F
 DIIS: error= 8.32D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10123558807     IErMin= 4 ErrMin= 8.32D-05
 ErrMax= 8.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-05 BMatP= 1.12D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.524D-02-0.658D-02 0.321D+00 0.691D+00
 Coeff:     -0.524D-02-0.658D-02 0.321D+00 0.691D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=1.56D-03 DE=-1.61D-05 OVMax= 4.33D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.77D-06    CP:  9.80D-01  1.07D+00  1.15D+00  9.77D-01
 E= -2905.10123955803     Delta-E=       -0.000003969960 Rises=F Damp=F
 DIIS: error= 3.84D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10123955803     IErMin= 5 ErrMin= 3.84D-05
 ErrMax= 3.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-06 BMatP= 2.79D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-02-0.501D-01 0.119D+00 0.365D+00 0.563D+00
 Coeff:      0.291D-02-0.501D-01 0.119D+00 0.365D+00 0.563D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.02D-06 MaxDP=3.98D-04 DE=-3.97D-06 OVMax= 3.25D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.05D-06    CP:  9.80D-01  1.07D+00  1.17D+00  9.97D-01  9.74D-01
 E= -2905.10124051650     Delta-E=       -0.000000958468 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10124051650     IErMin= 6 ErrMin= 3.61D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-07 BMatP= 3.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-02-0.158D-01 0.811D-02 0.531D-01 0.189D+00 0.764D+00
 Coeff:      0.140D-02-0.158D-01 0.811D-02 0.531D-01 0.189D+00 0.764D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.64D-06 MaxDP=4.52D-04 DE=-9.58D-07 OVMax= 3.70D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.77D-06    CP:  9.80D-01  1.06D+00  1.18D+00  1.03D+00  1.09D+00
                    CP:  1.06D+00
 E= -2905.10124119339     Delta-E=       -0.000000676890 Rises=F Damp=F
 DIIS: error= 3.35D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10124119339     IErMin= 7 ErrMin= 3.35D-05
 ErrMax= 3.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 6.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.812D-03 0.174D-01-0.527D-01-0.148D+00-0.210D+00 0.258D+00
 Coeff-Com:  0.114D+01
 Coeff:     -0.812D-03 0.174D-01-0.527D-01-0.148D+00-0.210D+00 0.258D+00
 Coeff:      0.114D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.55D-06 MaxDP=3.02D-04 DE=-6.77D-07 OVMax= 6.34D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  9.80D-01  1.06D+00  1.19D+00  1.06D+00  1.15D+00
                    CP:  1.37D+00  1.58D+00
 E= -2905.10124220960     Delta-E=       -0.000001016212 Rises=F Damp=F
 DIIS: error= 2.82D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10124220960     IErMin= 8 ErrMin= 2.82D-05
 ErrMax= 2.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 4.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-02 0.249D-01-0.261D-01-0.107D+00-0.289D+00-0.856D+00
 Coeff-Com:  0.322D+00 0.193D+01
 Coeff:     -0.194D-02 0.249D-01-0.261D-01-0.107D+00-0.289D+00-0.856D+00
 Coeff:      0.322D+00 0.193D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.33D-06 MaxDP=1.07D-03 DE=-1.02D-06 OVMax= 1.42D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  9.80D-01  1.06D+00  1.21D+00  1.11D+00  1.22D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00
 E= -2905.10124393745     Delta-E=       -0.000001727852 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10124393745     IErMin= 9 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 3.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-03-0.343D-02 0.357D-01 0.787D-01 0.559D-01-0.704D+00
 Coeff-Com: -0.843D+00 0.915D+00 0.147D+01
 Coeff:     -0.228D-03-0.343D-02 0.357D-01 0.787D-01 0.559D-01-0.704D+00
 Coeff:     -0.843D+00 0.915D+00 0.147D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.32D-06 MaxDP=1.30D-03 DE=-1.73D-06 OVMax= 1.62D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.40D-06    CP:  9.80D-01  1.06D+00  1.22D+00  1.17D+00  1.26D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2905.10124496523     Delta-E=       -0.000001027774 Rises=F Damp=F
 DIIS: error= 4.90D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10124496523     IErMin=10 ErrMin= 4.90D-06
 ErrMax= 4.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.513D-03-0.872D-02 0.194D-01 0.547D-01 0.103D+00 0.245D-01
 Coeff-Com: -0.334D+00-0.296D+00 0.450D+00 0.987D+00
 Coeff:      0.513D-03-0.872D-02 0.194D-01 0.547D-01 0.103D+00 0.245D-01
 Coeff:     -0.334D+00-0.296D+00 0.450D+00 0.987D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=3.90D-04 DE=-1.03D-06 OVMax= 5.78D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.98D-07    CP:  9.80D-01  1.06D+00  1.23D+00  1.18D+00  1.25D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  2.69D+00  1.33D+00
 E= -2905.10124507149     Delta-E=       -0.000000106260 Rises=F Damp=F
 DIIS: error= 3.21D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10124507149     IErMin=11 ErrMin= 3.21D-06
 ErrMax= 3.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-09 BMatP= 2.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.402D-04 0.200D-03-0.375D-02-0.868D-02-0.544D-02 0.836D-01
 Coeff-Com:  0.103D+00-0.119D+00-0.176D+00 0.306D-01 0.110D+01
 Coeff:      0.402D-04 0.200D-03-0.375D-02-0.868D-02-0.544D-02 0.836D-01
 Coeff:      0.103D+00-0.119D+00-0.176D+00 0.306D-01 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.14D-07 MaxDP=1.21D-04 DE=-1.06D-07 OVMax= 1.37D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.61D-07    CP:  9.80D-01  1.06D+00  1.23D+00  1.18D+00  1.27D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00  2.78D+00  1.39D+00
                    CP:  1.25D+00
 E= -2905.10124508536     Delta-E=       -0.000000013873 Rises=F Damp=F
 DIIS: error= 3.03D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10124508536     IErMin=12 ErrMin= 3.03D-06
 ErrMax= 3.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 6.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-03 0.206D-02-0.520D-02-0.144D-01-0.231D-01 0.890D-02
 Coeff-Com:  0.994D-01 0.419D-01-0.140D+00-0.211D+00 0.219D+00 0.102D+01
 Coeff:     -0.111D-03 0.206D-02-0.520D-02-0.144D-01-0.231D-01 0.890D-02
 Coeff:      0.994D-01 0.419D-01-0.140D+00-0.211D+00 0.219D+00 0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.34D-07 MaxDP=4.49D-05 DE=-1.39D-08 OVMax= 8.07D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.55D-07    CP:  9.80D-01  1.06D+00  1.23D+00  1.18D+00  1.28D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  2.82D+00  1.42D+00
                    CP:  1.42D+00  1.54D+00
 E= -2905.10124509488     Delta-E=       -0.000000009517 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10124509488     IErMin=13 ErrMin= 2.76D-06
 ErrMax= 2.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 4.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.412D-04-0.397D-04 0.276D-02 0.669D-02 0.489D-02-0.716D-01
 Coeff-Com: -0.854D-01 0.108D+00 0.138D+00-0.260D-01-0.969D+00 0.618D-01
 Coeff-Com:  0.183D+01
 Coeff:     -0.412D-04-0.397D-04 0.276D-02 0.669D-02 0.489D-02-0.716D-01
 Coeff:     -0.854D-01 0.108D+00 0.138D+00-0.260D-01-0.969D+00 0.618D-01
 Coeff:      0.183D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.06D-07 MaxDP=7.44D-05 DE=-9.52D-09 OVMax= 1.53D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  9.80D-01  1.06D+00  1.23D+00  1.19D+00  1.29D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  2.87D+00  1.48D+00
                    CP:  1.64D+00  2.62D+00  2.56D+00
 E= -2905.10124511152     Delta-E=       -0.000000016645 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10124511152     IErMin=14 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 3.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-03-0.284D-02 0.848D-02 0.235D-01 0.342D-01-0.473D-01
 Coeff-Com: -0.190D+00 0.529D-02 0.263D+00 0.295D+00-0.857D+00-0.136D+01
 Coeff-Com:  0.100D+01 0.183D+01
 Coeff:      0.128D-03-0.284D-02 0.848D-02 0.235D-01 0.342D-01-0.473D-01
 Coeff:     -0.190D+00 0.529D-02 0.263D+00 0.295D+00-0.857D+00-0.136D+01
 Coeff:      0.100D+01 0.183D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.18D-04 DE=-1.66D-08 OVMax= 2.70D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.72D-07    CP:  9.80D-01  1.06D+00  1.24D+00  1.20D+00  1.31D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  2.94D+00  1.59D+00
                    CP:  1.92D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2905.10124513106     Delta-E=       -0.000000019540 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10124513106     IErMin=15 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-10 BMatP= 2.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.911D-04-0.152D-02 0.304D-02 0.931D-02 0.156D-01 0.155D-01
 Coeff-Com: -0.578D-01-0.546D-01 0.630D-01 0.176D+00 0.438D-01-0.774D+00
 Coeff-Com: -0.430D+00 0.997D+00 0.995D+00
 Coeff:      0.911D-04-0.152D-02 0.304D-02 0.931D-02 0.156D-01 0.155D-01
 Coeff:     -0.578D-01-0.546D-01 0.630D-01 0.176D+00 0.438D-01-0.774D+00
 Coeff:     -0.430D+00 0.997D+00 0.995D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.73D-07 MaxDP=9.25D-05 DE=-1.95D-08 OVMax= 1.64D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.70D-07    CP:  9.80D-01  1.06D+00  1.24D+00  1.20D+00  1.32D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
 E= -2905.10124513623     Delta-E=       -0.000000005170 Rises=F Damp=F
 DIIS: error= 3.56D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10124513623     IErMin=16 ErrMin= 3.56D-07
 ErrMax= 3.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 9.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-04 0.513D-03-0.203D-02-0.483D-02-0.720D-02 0.214D-01
 Coeff-Com:  0.431D-01-0.158D-01-0.682D-01-0.444D-01 0.290D+00 0.228D+00
 Coeff-Com: -0.452D+00-0.334D+00 0.305D+00 0.104D+01
 Coeff:     -0.168D-04 0.513D-03-0.203D-02-0.483D-02-0.720D-02 0.214D-01
 Coeff:      0.431D-01-0.158D-01-0.682D-01-0.444D-01 0.290D+00 0.228D+00
 Coeff:     -0.452D+00-0.334D+00 0.305D+00 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.74D-07 MaxDP=4.02D-05 DE=-5.17D-09 OVMax= 6.30D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.25D-08    CP:  9.80D-01  1.06D+00  1.24D+00  1.21D+00  1.32D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.46D+00
 E= -2905.10124513684     Delta-E=       -0.000000000604 Rises=F Damp=F
 DIIS: error= 9.25D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10124513684     IErMin=17 ErrMin= 9.25D-08
 ErrMax= 9.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 1.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-04 0.471D-03-0.140D-02-0.342D-02-0.567D-02 0.657D-02
 Coeff-Com:  0.258D-01 0.368D-02-0.379D-01-0.476D-01 0.108D+00 0.233D+00
 Coeff-Com: -0.107D+00-0.322D+00-0.495D-01 0.451D+00 0.746D+00
 Coeff:     -0.226D-04 0.471D-03-0.140D-02-0.342D-02-0.567D-02 0.657D-02
 Coeff:      0.258D-01 0.368D-02-0.379D-01-0.476D-01 0.108D+00 0.233D+00
 Coeff:     -0.107D+00-0.322D+00-0.495D-01 0.451D+00 0.746D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.48D-08 MaxDP=5.60D-06 DE=-6.04D-10 OVMax= 1.18D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.74D-08    CP:  9.80D-01  1.06D+00  1.24D+00  1.21D+00  1.32D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.54D+00  1.16D+00
 E= -2905.10124513697     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 2.94D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10124513697     IErMin=18 ErrMin= 2.94D-08
 ErrMax= 2.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 4.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-05-0.655D-04 0.273D-03 0.713D-03 0.109D-02-0.372D-02
 Coeff-Com: -0.677D-02 0.346D-02 0.107D-01 0.540D-02-0.508D-01-0.261D-01
 Coeff-Com:  0.837D-01 0.417D-01-0.705D-01-0.185D+00 0.659D-01 0.113D+01
 Coeff:      0.148D-05-0.655D-04 0.273D-03 0.713D-03 0.109D-02-0.372D-02
 Coeff:     -0.677D-02 0.346D-02 0.107D-01 0.540D-02-0.508D-01-0.261D-01
 Coeff:      0.837D-01 0.417D-01-0.705D-01-0.185D+00 0.659D-01 0.113D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.42D-08 MaxDP=6.43D-06 DE=-1.29D-10 OVMax= 3.15D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  9.80D-01  1.06D+00  1.24D+00  1.21D+00  1.32D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.58D+00  1.23D+00  1.17D+00
 E= -2905.10124513687     Delta-E=        0.000000000096 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10124513697     IErMin=19 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-13 BMatP= 4.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-05-0.485D-04 0.171D-03 0.392D-03 0.678D-03-0.151D-02
 Coeff-Com: -0.319D-02 0.587D-03 0.509D-02 0.459D-02-0.202D-01-0.247D-01
 Coeff-Com:  0.283D-01 0.365D-01-0.128D-01-0.833D-01-0.505D-01 0.269D+00
 Coeff-Com:  0.851D+00
 Coeff:      0.191D-05-0.485D-04 0.171D-03 0.392D-03 0.678D-03-0.151D-02
 Coeff:     -0.319D-02 0.587D-03 0.509D-02 0.459D-02-0.202D-01-0.247D-01
 Coeff:      0.283D-01 0.365D-01-0.128D-01-0.833D-01-0.505D-01 0.269D+00
 Coeff:      0.851D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.49D-09 MaxDP=1.17D-06 DE= 9.64D-11 OVMax= 3.45D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.43D-09    CP:  9.80D-01  1.06D+00  1.24D+00  1.21D+00  1.32D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.58D+00  1.25D+00  1.25D+00  1.06D+00
 E= -2905.10124513696     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10124513697     IErMin=20 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 6.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-06-0.337D-05 0.864D-05 0.864D-05-0.669D-05 0.130D-03
 Coeff-Com:  0.470D-04-0.220D-03-0.175D-03 0.402D-03 0.176D-02-0.261D-02
 Coeff-Com: -0.424D-02 0.369D-02 0.653D-02 0.452D-02-0.251D-01-0.111D+00
 Coeff-Com:  0.229D+00 0.897D+00
 Coeff:      0.278D-06-0.337D-05 0.864D-05 0.864D-05-0.669D-05 0.130D-03
 Coeff:      0.470D-04-0.220D-03-0.175D-03 0.402D-03 0.176D-02-0.261D-02
 Coeff:     -0.424D-02 0.369D-02 0.653D-02 0.452D-02-0.251D-01-0.111D+00
 Coeff:      0.229D+00 0.897D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.92D-09 MaxDP=4.45D-07 DE=-8.82D-11 OVMax= 2.28D-07

 Error on total polarization charges =  0.01699
 SCF Done:  E(UBHandHLYP) =  -2905.10124514     A.U. after   20 cycles
            NFock= 20  Conv=0.19D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900690073070D+03 PE=-1.120029812934D+04 EE= 3.231288144566D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul 21 23:51:32 2021, MaxMem=  4294967296 cpu:      9562.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10250684D+03


 **** Warning!!: The largest beta MO coefficient is  0.10304739D+03

 Leave Link  801 at Wed Jul 21 23:51:32 2021, MaxMem=  4294967296 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Jul 21 23:51:46 2021, MaxMem=  4294967296 cpu:       107.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 23:51:47 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 00:22:31 2021, MaxMem=  4294967296 cpu:     15039.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 1.45D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.32D+01 6.40D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 8.07D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.70D-03 4.33D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.84D-05 6.22D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.18D-07 5.19D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.70D-09 4.93D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.96D-11 2.88D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.48D-13 2.15D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.24D-15 3.40D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.54D-16 2.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 03:14:28 2021, MaxMem=  4294967296 cpu:     83338.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Thu Jul 22 03:15:43 2021, MaxMem=  4294967296 cpu:       599.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 03:15:43 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 03:35:21 2021, MaxMem=  4294967296 cpu:      9583.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.26985851D+00-4.62985061D+00 9.33425472D-02
 Polarizability= 2.38735510D+02 3.38106693D+00 2.08267112D+02
                 3.18749158D-01 3.45394335D+00 2.04006118D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005413   -0.000039668    0.000026839
      2        6          -0.000010954    0.000056236    0.000005454
      3        6           0.000012026   -0.000002428   -0.000003073
      4        1          -0.000011355    0.000003574    0.000005312
      5        1          -0.000004229    0.000010168    0.000002463
      6        1          -0.000002403    0.000020079    0.000004126
      7        6          -0.000016566    0.000005718   -0.000011179
      8        1           0.000052835   -0.000006036    0.000051525
      9        1           0.000001008    0.000023013   -0.000001899
     10        1          -0.000001239    0.000009896   -0.000005985
     11        6          -0.000004714   -0.000003836    0.000062586
     12        8           0.000042874    0.000004130   -0.000033556
     13        7          -0.000090458   -0.000020880   -0.000113257
     14        1           0.000009389    0.000021968    0.000049101
     15        1           0.000003823    0.000040451   -0.000039422
     16       29           0.000021879   -0.000074136    0.000026640
     17        1          -0.000069514    0.000004646    0.000008502
     18        1          -0.000011027   -0.000009204   -0.000016477
     19        1           0.000022040    0.000018404    0.000011114
     20        6          -0.000010013   -0.000017776    0.000018407
     21        6          -0.000009911    0.000023178   -0.000005771
     22        1          -0.000019834   -0.000052549    0.000002238
     23        6          -0.000018733   -0.000006829    0.000051482
     24        1           0.000066832   -0.000029492   -0.000091981
     25        8          -0.000016855    0.000004836    0.000044911
     26        6           0.000074611   -0.000047801   -0.000076626
     27        1          -0.000002023   -0.000000681   -0.000010696
     28        7          -0.000076969    0.000276322   -0.000004819
     29        6           0.000028588    0.000018889    0.000023957
     30        8           0.000029082    0.000025249   -0.000010213
     31        1           0.000009882   -0.000031397   -0.000030018
     32        1          -0.000015241   -0.000016192    0.000034882
     33       17           0.000040262   -0.000084096   -0.000008865
     34        1          -0.000000641   -0.000035869    0.000016938
     35        1           0.000011200    0.000019846    0.000006476
     36        8           0.000007077   -0.000020306    0.000007453
     37        1          -0.000020456   -0.000005003   -0.000001056
     38        1          -0.000003533    0.000027847    0.000003681
     39        1          -0.000012267   -0.000033502   -0.000064711
     40        1          -0.000009887   -0.000076770    0.000065517
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000276322 RMS     0.000042431
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 03:35:22 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000172586 RMS     0.000036928
 Search for a local minimum.
 Step number   4 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .36928D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.84D-05 DEPred=-2.97D-05 R= 2.30D+00
 TightC=F SS=  1.41D+00  RLast= 2.88D-01 DXNew= 4.2426D-01 8.6284D-01
 Trust test= 2.30D+00 RLast= 2.88D-01 DXMaxT set to 4.24D-01
 ITU=  1 -1  1  0
     Eigenvalues ---    0.00012   0.00061   0.00152   0.00232   0.00262
     Eigenvalues ---    0.00302   0.00313   0.00335   0.00355   0.00409
     Eigenvalues ---    0.00511   0.00717   0.00867   0.01183   0.01321
     Eigenvalues ---    0.01600   0.01783   0.02039   0.02057   0.02888
     Eigenvalues ---    0.03167   0.03315   0.03561   0.03584   0.03804
     Eigenvalues ---    0.03890   0.04190   0.04328   0.04432   0.04573
     Eigenvalues ---    0.04599   0.04648   0.04727   0.04735   0.04784
     Eigenvalues ---    0.04843   0.04862   0.04881   0.04920   0.04965
     Eigenvalues ---    0.05044   0.05158   0.05215   0.05326   0.05421
     Eigenvalues ---    0.05457   0.05754   0.05911   0.06446   0.07563
     Eigenvalues ---    0.08180   0.09216   0.09750   0.12664   0.12737
     Eigenvalues ---    0.12920   0.13076   0.13171   0.13392   0.13839
     Eigenvalues ---    0.14405   0.14602   0.15220   0.15311   0.15735
     Eigenvalues ---    0.15838   0.16058   0.16165   0.17010   0.17678
     Eigenvalues ---    0.19046   0.19503   0.19639   0.20168   0.21370
     Eigenvalues ---    0.22396   0.24202   0.24940   0.27512   0.27797
     Eigenvalues ---    0.30141   0.30496   0.31311   0.31603   0.31818
     Eigenvalues ---    0.32247   0.33678   0.34303   0.34978   0.35004
     Eigenvalues ---    0.35027   0.35097   0.35191   0.35272   0.35312
     Eigenvalues ---    0.35398   0.35654   0.35705   0.36031   0.36118
     Eigenvalues ---    0.36212   0.36254   0.36500   0.37062   0.46884
     Eigenvalues ---    0.46921   0.47709   0.47925   0.49927   0.50395
     Eigenvalues ---    0.54975   0.55047   0.80047   0.81438
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-1.57824736D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC= -1.26D-05 SmlDif=  1.00D-05
 RMS Error=  0.3414997992D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.78688    0.25718   -0.04406
 Iteration  1 RMS(Cart)=  0.01303937 RMS(Int)=  0.00006185
 Iteration  2 RMS(Cart)=  0.00010221 RMS(Int)=  0.00000438
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000438
 ITry= 1 IFail=0 DXMaxC= 6.26D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91809  -0.00003   0.00017   0.00017   0.00035   2.91844
    R2        2.85340   0.00000  -0.00014  -0.00002  -0.00016   2.85324
    R3        2.79013   0.00003   0.00012   0.00014   0.00027   2.79040
    R4        2.05222  -0.00001  -0.00008  -0.00004  -0.00012   2.05210
    R5        2.88067  -0.00001  -0.00010  -0.00005  -0.00016   2.88051
    R6        2.88315   0.00000   0.00002  -0.00001   0.00001   2.88315
    R7        2.05560   0.00000   0.00001  -0.00001   0.00000   2.05560
    R8        2.05228   0.00000  -0.00002  -0.00002  -0.00004   2.05224
    R9        2.05076   0.00000   0.00001   0.00002   0.00003   2.05079
   R10        2.04726   0.00000   0.00003   0.00001   0.00004   2.04730
   R11        2.05319   0.00001  -0.00002  -0.00005  -0.00007   2.05312
   R12        2.05370   0.00000   0.00006   0.00004   0.00010   2.05380
   R13        2.04955   0.00001  -0.00001   0.00000  -0.00001   2.04954
   R14        2.29831   0.00002   0.00001   0.00001   0.00002   2.29833
   R15        2.45076   0.00002   0.00005  -0.00005   0.00000   2.45077
   R16        3.82069   0.00000   0.00014  -0.00119  -0.00105   3.81964
   R17        1.90403  -0.00004  -0.00005  -0.00006  -0.00011   1.90392
   R18        1.90827   0.00005  -0.00004   0.00002  -0.00002   1.90825
   R19        3.87605   0.00003   0.00035   0.00141   0.00176   3.87781
   R20        3.89092  -0.00002   0.00162  -0.00111   0.00050   3.89142
   R21        3.84592   0.00000   0.00029   0.00093   0.00122   3.84714
   R22        4.60287  -0.00008  -0.00141  -0.00037  -0.00178   4.60110
   R23        2.05784   0.00006  -0.00002   0.00003   0.00001   2.05785
   R24        2.04795  -0.00001   0.00014   0.00001   0.00015   2.04810
   R25        2.05250   0.00003  -0.00006   0.00002  -0.00004   2.05247
   R26        2.88115   0.00001  -0.00005  -0.00003  -0.00008   2.88107
   R27        2.04938  -0.00001   0.00000   0.00001   0.00001   2.04940
   R28        2.88564   0.00004  -0.00021   0.00013  -0.00008   2.88557
   R29        2.92447   0.00002   0.00002   0.00015   0.00017   2.92465
   R30        2.05333  -0.00003   0.00002  -0.00010  -0.00008   2.05325
   R31        2.05103   0.00002  -0.00005   0.00018   0.00013   2.05116
   R32        2.04935   0.00001   0.00004   0.00001   0.00005   2.04940
   R33        2.44956  -0.00001   0.00003   0.00002   0.00004   2.44961
   R34        1.81714  -0.00004  -0.00002  -0.00004  -0.00006   1.81708
   R35        2.78642   0.00006   0.00008   0.00006   0.00014   2.78656
   R36        2.84992   0.00001  -0.00035   0.00032  -0.00003   2.84989
   R37        2.05020   0.00001  -0.00004  -0.00001  -0.00005   2.05015
   R38        1.90826   0.00001   0.00001  -0.00003  -0.00002   1.90824
   R39        1.90299   0.00002   0.00023  -0.00001   0.00022   1.90320
   R40        2.29899  -0.00005   0.00001  -0.00008  -0.00007   2.29892
   R41        1.81697  -0.00001  -0.00002  -0.00001  -0.00002   1.81695
    A1        2.00732  -0.00002  -0.00113  -0.00061  -0.00174   2.00559
    A2        1.96303  -0.00006  -0.00051  -0.00029  -0.00081   1.96222
    A3        1.89259   0.00005   0.00033  -0.00001   0.00032   1.89291
    A4        1.87414   0.00005   0.00019   0.00022   0.00042   1.87456
    A5        1.83530  -0.00002   0.00068   0.00039   0.00106   1.83637
    A6        1.88385  -0.00001   0.00062   0.00040   0.00103   1.88488
    A7        1.97135   0.00007   0.00008   0.00016   0.00025   1.97159
    A8        1.96369  -0.00009  -0.00038  -0.00003  -0.00041   1.96327
    A9        1.81051  -0.00001  -0.00002  -0.00013  -0.00015   1.81036
   A10        1.94968   0.00002   0.00001  -0.00005  -0.00004   1.94964
   A11        1.86813  -0.00003   0.00004  -0.00017  -0.00013   1.86801
   A12        1.89074   0.00004   0.00029   0.00022   0.00051   1.89125
   A13        1.94189   0.00001  -0.00001   0.00009   0.00008   1.94196
   A14        1.90611  -0.00001  -0.00004  -0.00011  -0.00015   1.90596
   A15        1.95403  -0.00001  -0.00001  -0.00001  -0.00002   1.95401
   A16        1.88300   0.00000   0.00004   0.00001   0.00005   1.88305
   A17        1.89159   0.00000   0.00005   0.00006   0.00012   1.89170
   A18        1.88506   0.00000  -0.00004  -0.00004  -0.00007   1.88498
   A19        1.96863  -0.00005  -0.00003  -0.00004  -0.00007   1.96856
   A20        1.94063   0.00002  -0.00024  -0.00006  -0.00030   1.94032
   A21        1.91488   0.00002   0.00016   0.00007   0.00023   1.91511
   A22        1.88434  -0.00001  -0.00016  -0.00022  -0.00038   1.88396
   A23        1.87463   0.00003   0.00036   0.00027   0.00063   1.87526
   A24        1.87730  -0.00001  -0.00007  -0.00001  -0.00008   1.87722
   A25        2.13862  -0.00003   0.00018   0.00013   0.00031   2.13893
   A26        2.01242  -0.00004  -0.00031  -0.00017  -0.00049   2.01193
   A27        2.13175   0.00008   0.00015   0.00006   0.00020   2.13195
   A28        2.02070   0.00001   0.00010   0.00042   0.00052   2.02122
   A29        1.91012   0.00001   0.00005  -0.00004   0.00001   1.91012
   A30        1.92401   0.00004   0.00008   0.00017   0.00025   1.92426
   A31        1.97288  -0.00005   0.00030  -0.00023   0.00009   1.97297
   A32        1.85226   0.00000   0.00026   0.00004   0.00030   1.85256
   A33        1.98665   0.00002  -0.00161  -0.00050  -0.00212   1.98453
   A34        1.81134  -0.00001   0.00100   0.00063   0.00163   1.81297
   A35        1.40675   0.00002   0.00004   0.00015   0.00020   1.40695
   A36        2.80243  -0.00001  -0.00032   0.00197   0.00165   2.80408
   A37        1.59837  -0.00002  -0.00116  -0.00015  -0.00126   1.59711
   A38        1.76340   0.00004   0.00135  -0.00003   0.00132   1.76472
   A39        1.77584  -0.00001   0.00056  -0.00003   0.00051   1.77634
   A40        2.81244   0.00002  -0.00263  -0.00145  -0.00409   2.80835
   A41        1.71616  -0.00002   0.00135   0.00116   0.00252   1.71869
   A42        1.39843   0.00001  -0.00030   0.00020  -0.00010   1.39833
   A43        1.70547  -0.00003  -0.00129  -0.00206  -0.00334   1.70212
   A44        1.74551   0.00000   0.00131   0.00040   0.00171   1.74722
   A45        1.88905   0.00000   0.00008   0.00005   0.00013   1.88917
   A46        1.96594  -0.00002  -0.00063   0.00021  -0.00042   1.96552
   A47        1.87724   0.00001  -0.00012   0.00002  -0.00010   1.87713
   A48        1.94396   0.00002   0.00068  -0.00031   0.00038   1.94434
   A49        1.88344   0.00000   0.00008   0.00005   0.00013   1.88357
   A50        1.90135  -0.00001  -0.00009  -0.00002  -0.00011   1.90124
   A51        1.88814   0.00005  -0.00076   0.00016  -0.00060   1.88754
   A52        1.89843  -0.00001   0.00033  -0.00025   0.00008   1.89852
   A53        1.86591  -0.00006  -0.00075  -0.00045  -0.00120   1.86471
   A54        1.91753  -0.00010   0.00021  -0.00011   0.00010   1.91762
   A55        1.97793  -0.00005   0.00118   0.00022   0.00140   1.97932
   A56        1.91366   0.00017  -0.00026   0.00039   0.00014   1.91380
   A57        1.92965   0.00001  -0.00037  -0.00007  -0.00045   1.92920
   A58        1.98051   0.00017   0.00009   0.00038   0.00047   1.98098
   A59        1.91190  -0.00008   0.00029  -0.00027   0.00002   1.91192
   A60        1.88376  -0.00008  -0.00069  -0.00004  -0.00073   1.88303
   A61        1.88672   0.00000   0.00007  -0.00011  -0.00004   1.88668
   A62        1.86813  -0.00003   0.00063   0.00010   0.00073   1.86886
   A63        1.93313  -0.00001  -0.00001   0.00000  -0.00001   1.93313
   A64        1.93105  -0.00002  -0.00082  -0.00053  -0.00136   1.92969
   A65        1.96206  -0.00009  -0.00001  -0.00001  -0.00002   1.96205
   A66        1.90200   0.00007   0.00061   0.00021   0.00082   1.90282
   A67        1.85047   0.00003   0.00008   0.00028   0.00037   1.85084
   A68        1.93736   0.00001   0.00035   0.00009   0.00044   1.93780
   A69        1.88033  -0.00001  -0.00021  -0.00003  -0.00024   1.88008
   A70        1.94446  -0.00005  -0.00079   0.00040  -0.00041   1.94405
   A71        1.81851   0.00006  -0.00032   0.00150   0.00118   1.81969
   A72        1.99106  -0.00004   0.00110  -0.00231  -0.00121   1.98985
   A73        1.92807   0.00003   0.00027   0.00082   0.00109   1.92916
   A74        1.92491   0.00001  -0.00008  -0.00062  -0.00071   1.92421
   A75        1.85137  -0.00001  -0.00015   0.00044   0.00029   1.85167
   A76        2.01338   0.00004  -0.00011  -0.00004  -0.00016   2.01322
   A77        2.13995  -0.00001   0.00008   0.00003   0.00011   2.14006
   A78        2.12984  -0.00003   0.00003   0.00002   0.00005   2.12989
   A79        2.00383   0.00002   0.00007  -0.00023  -0.00017   2.00366
   A80        1.93094   0.00004   0.00013   0.00016   0.00028   1.93122
    D1       -1.34956   0.00000  -0.00122   0.00019  -0.00103  -1.35059
    D2        0.87767   0.00001  -0.00145   0.00022  -0.00123   0.87644
    D3        2.91721   0.00000  -0.00130   0.00039  -0.00091   2.91630
    D4        2.78082  -0.00001  -0.00015   0.00061   0.00046   2.78128
    D5       -1.27514   0.00000  -0.00038   0.00065   0.00026  -1.27488
    D6        0.76440   0.00000  -0.00023   0.00081   0.00058   0.76498
    D7        0.69883   0.00000  -0.00083   0.00029  -0.00053   0.69829
    D8        2.92605   0.00001  -0.00106   0.00033  -0.00073   2.92532
    D9       -1.31759   0.00001  -0.00091   0.00049  -0.00041  -1.31801
   D10       -2.26764   0.00006   0.00719   0.00421   0.01140  -2.25624
   D11        0.90402   0.00005   0.00651   0.00381   0.01032   0.91434
   D12       -0.06824   0.00001   0.00584   0.00357   0.00941  -0.05883
   D13        3.10342   0.00000   0.00516   0.00317   0.00833   3.11175
   D14        1.93502   0.00002   0.00696   0.00431   0.01126   1.94629
   D15       -1.17651   0.00001   0.00628   0.00391   0.01019  -1.16632
   D16       -1.68497  -0.00004  -0.01023  -0.00646  -0.01668  -1.70166
   D17        0.34595  -0.00002  -0.00984  -0.00633  -0.01617   0.32978
   D18        2.36423  -0.00003  -0.00835  -0.00558  -0.01392   2.35031
   D19        2.37273  -0.00002  -0.00854  -0.00564  -0.01418   2.35855
   D20       -1.87953   0.00001  -0.00816  -0.00551  -0.01366  -1.89319
   D21        0.13875  -0.00001  -0.00666  -0.00475  -0.01141   0.12733
   D22        0.40211  -0.00002  -0.00972  -0.00638  -0.01610   0.38601
   D23        2.43304   0.00001  -0.00933  -0.00625  -0.01558   2.41745
   D24       -1.83187  -0.00001  -0.00784  -0.00550  -0.01333  -1.84521
   D25       -0.91105  -0.00002  -0.00125  -0.00019  -0.00144  -0.91249
   D26       -2.98778  -0.00002  -0.00128  -0.00018  -0.00146  -2.98923
   D27        1.20858  -0.00001  -0.00120  -0.00005  -0.00125   1.20732
   D28        3.13758   0.00003  -0.00081  -0.00023  -0.00105   3.13653
   D29        1.06085   0.00003  -0.00084  -0.00022  -0.00106   1.05979
   D30       -1.02598   0.00003  -0.00076  -0.00010  -0.00086  -1.02684
   D31        1.07063  -0.00001  -0.00120  -0.00036  -0.00157   1.06906
   D32       -1.00610  -0.00001  -0.00123  -0.00036  -0.00159  -1.00768
   D33       -3.09293   0.00000  -0.00115  -0.00023  -0.00138  -3.09431
   D34        0.90939  -0.00006  -0.00178  -0.00261  -0.00440   0.90499
   D35       -1.21029  -0.00002  -0.00138  -0.00225  -0.00363  -1.21392
   D36        2.99839  -0.00004  -0.00124  -0.00225  -0.00349   2.99490
   D37       -3.13515  -0.00002  -0.00198  -0.00246  -0.00444  -3.13959
   D38        1.02835   0.00001  -0.00157  -0.00210  -0.00367   1.02468
   D39       -1.04615   0.00000  -0.00143  -0.00210  -0.00353  -1.04968
   D40       -1.08173  -0.00002  -0.00173  -0.00256  -0.00430  -1.08603
   D41        3.08177   0.00001  -0.00133  -0.00220  -0.00353   3.07824
   D42        1.00727   0.00000  -0.00119  -0.00220  -0.00339   1.00388
   D43       -0.04069  -0.00001  -0.00193  -0.00057  -0.00249  -0.04318
   D44        3.06880   0.00000  -0.00121  -0.00014  -0.00135   3.06745
   D45        3.11369   0.00001   0.00092   0.00073   0.00166   3.11535
   D46        0.00203   0.00000   0.00025   0.00034   0.00058   0.00261
   D47        0.09585   0.00001  -0.00179  -0.00184  -0.00363   0.09222
   D48       -1.62663  -0.00002  -0.00345  -0.00272  -0.00618  -1.63281
   D49       -2.74458  -0.00002   0.00061  -0.00024   0.00038  -2.74420
   D50        1.78423  -0.00002  -0.00057  -0.00061  -0.00119   1.78304
   D51       -0.13003   0.00001   0.00493   0.00378   0.00871  -0.12132
   D52        2.66898   0.00000   0.00466   0.00582   0.01048   2.67947
   D53        1.03126  -0.00003   0.00509   0.00587   0.01096   1.04222
   D54       -1.87354  -0.00004   0.00374   0.00396   0.00770  -1.86584
   D55       -2.32348   0.00002   0.00596   0.00445   0.01041  -2.31307
   D56        0.47554   0.00001   0.00569   0.00650   0.01218   0.48772
   D57       -1.16218  -0.00001   0.00612   0.00654   0.01266  -1.14953
   D58        2.21620  -0.00003   0.00477   0.00463   0.00940   2.22560
   D59        1.95440   0.00002   0.00582   0.00426   0.01008   1.96449
   D60       -1.52977   0.00001   0.00555   0.00631   0.01186  -1.51791
   D61        3.11570  -0.00001   0.00598   0.00636   0.01233   3.12803
   D62        0.21089  -0.00003   0.00463   0.00444   0.00907   0.21997
   D63       -0.84857   0.00003   0.00644   0.00177   0.00821  -0.84035
   D64       -2.92759  -0.00001   0.00671  -0.00028   0.00643  -2.92116
   D65        1.34487  -0.00003   0.00654  -0.00060   0.00595   1.35081
   D66       -2.50757   0.00000   0.00491   0.00047   0.00538  -2.50219
   D67        1.69659  -0.00004   0.00518  -0.00158   0.00360   1.70019
   D68       -0.31413  -0.00005   0.00501  -0.00190   0.00312  -0.31102
   D69        0.30050   0.00002   0.00221  -0.00099   0.00122   0.30172
   D70       -1.77852  -0.00002   0.00248  -0.00304  -0.00057  -1.77909
   D71        2.49394  -0.00003   0.00231  -0.00336  -0.00105   2.49289
   D72        2.02639   0.00003   0.00371  -0.00024   0.00347   2.02986
   D73       -0.05263  -0.00001   0.00398  -0.00230   0.00169  -0.05095
   D74       -2.06336  -0.00002   0.00382  -0.00261   0.00120  -2.06216
   D75        2.75138  -0.00004  -0.00161   0.00249   0.00087   2.75225
   D76        1.61919  -0.00001  -0.00172   0.00051  -0.00121   1.61798
   D77       -0.08167  -0.00003  -0.00195   0.00031  -0.00164  -0.08331
   D78       -1.76034   0.00000  -0.00038   0.00246   0.00208  -1.75826
   D79       -0.93523   0.00002   0.00340  -0.00040   0.00301  -0.93222
   D80       -3.00535   0.00006   0.00333  -0.00013   0.00321  -3.00214
   D81        1.13055  -0.00006   0.00267  -0.00072   0.00196   1.13250
   D82       -3.06154   0.00003   0.00326  -0.00039   0.00287  -3.05867
   D83        1.15153   0.00006   0.00319  -0.00012   0.00306   1.15459
   D84       -0.99576  -0.00005   0.00253  -0.00071   0.00181  -0.99395
   D85        1.14614   0.00002   0.00280  -0.00026   0.00255   1.14869
   D86       -0.92398   0.00005   0.00273   0.00001   0.00274  -0.92123
   D87       -3.07127  -0.00006   0.00207  -0.00058   0.00149  -3.06977
   D88       -3.11752   0.00004   0.00946   0.00152   0.01098  -3.10655
   D89        1.04638   0.00002   0.01056   0.00136   0.01192   1.05830
   D90       -1.04006   0.00000   0.00950   0.00117   0.01067  -1.02939
   D91       -1.05376   0.00004   0.00886   0.00150   0.01036  -1.04341
   D92        3.11015   0.00001   0.00996   0.00134   0.01130   3.12144
   D93        1.02370   0.00000   0.00889   0.00115   0.01005   1.03375
   D94        1.13090   0.00003   0.01032   0.00198   0.01229   1.14319
   D95       -0.98838   0.00000   0.01142   0.00182   0.01324  -0.97514
   D96       -3.07482  -0.00002   0.01035   0.00163   0.01198  -3.06284
   D97       -0.82717   0.00004   0.01410  -0.00036   0.01374  -0.81343
   D98        1.23802   0.00001   0.01364  -0.00036   0.01328   1.25130
   D99       -2.96193  -0.00001   0.01378  -0.00026   0.01351  -2.94841
   D100      -2.90577   0.00006   0.01484  -0.00039   0.01446  -2.89131
   D101      -0.84059   0.00003   0.01439  -0.00039   0.01400  -0.82659
   D102       1.24266   0.00000   0.01453  -0.00029   0.01423   1.25689
   D103       1.22799   0.00009   0.01393  -0.00069   0.01323   1.24123
   D104      -2.99001   0.00006   0.01348  -0.00070   0.01278  -2.97723
   D105      -0.90676   0.00004   0.01361  -0.00060   0.01301  -0.89376
   D106      -3.12501   0.00003   0.00061   0.00046   0.00106  -3.12395
   D107       0.02204  -0.00001   0.00049   0.00021   0.00070   0.02275
   D108       1.70488  -0.00013  -0.00266   0.00120  -0.00146   1.70342
   D109      -2.56582  -0.00006  -0.00336   0.00378   0.00042  -2.56540
   D110      -0.52474  -0.00005  -0.00343   0.00444   0.00101  -0.52374
   D111      -0.42709  -0.00003  -0.00223   0.00134  -0.00088  -0.42798
   D112       1.58540   0.00004  -0.00293   0.00392   0.00099   1.58639
   D113      -2.65671   0.00005  -0.00300   0.00458   0.00158  -2.65513
   D114      -2.46437  -0.00004  -0.00220   0.00117  -0.00103  -2.46540
   D115      -0.45187   0.00003  -0.00290   0.00375   0.00084  -0.45103
   D116       1.58920   0.00004  -0.00298   0.00441   0.00143   1.59063
   D117       1.44254   0.00003   0.00175  -0.00113   0.00062   1.44316
   D118      -1.70448   0.00006   0.00186  -0.00088   0.00098  -1.70350
   D119      -2.72858  -0.00003   0.00079  -0.00160  -0.00082  -2.72939
   D120       0.40759   0.00001   0.00090  -0.00136  -0.00046   0.40713
   D121      -0.65330   0.00000   0.00114  -0.00137  -0.00023  -0.65353
   D122       2.48287   0.00003   0.00125  -0.00112   0.00013   2.48299
   D123       2.96714   0.00006   0.00130   0.00079   0.00208   2.96922
   D124      -0.16864   0.00002   0.00118   0.00053   0.00170  -0.16693
         Item               Value     Threshold  Converged?
 Maximum Force            0.000173     0.000450     YES
 RMS     Force            0.000037     0.000300     YES
 Maximum Displacement     0.062639     0.001800     NO 
 RMS     Displacement     0.013029     0.001200     NO 
 Predicted change in Energy=-6.411044D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 03:35:56 2021, MaxMem=  4294967296 cpu:       249.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.451344   -1.084641   -0.092232
      2          6           0       -3.864931   -0.852119   -0.669105
      3          6           0       -4.928300   -1.719104   -0.004969
      4          1           0       -4.642925   -2.766917   -0.011838
      5          1           0       -5.860070   -1.623747   -0.553091
      6          1           0       -5.111155   -1.421446    1.020548
      7          6           0       -4.259131    0.621774   -0.671293
      8          1           0       -3.513670    1.256092   -1.142818
      9          1           0       -4.418324    0.987030    0.339861
     10          1           0       -5.187956    0.751515   -1.216034
     11          6           0       -2.192971   -0.427270    1.242239
     12          8           0       -1.218891    0.270653    1.450254
     13          7           0       -1.386607   -0.643578   -1.015375
     14          1           0       -1.041153   -1.436459   -1.532174
     15          1           0       -1.761156   -0.003360   -1.700599
     16         29           0        0.086558    0.439285   -0.083658
     17          1           0        2.382352   -2.001152    0.066409
     18          1           0        4.028410   -1.389921    1.785549
     19          1           0        5.275009   -1.180994    0.563428
     20          6           0        4.360925   -1.714853    0.806524
     21          6           0        3.298486   -1.517308   -0.268924
     22          1           0        4.684561   -1.733185   -1.914640
     23          6           0        3.751246   -2.171612   -1.572209
     24          1           0        3.026711   -2.082985   -2.375541
     25          8           0        3.784953    1.162183    1.348498
     26          6           0        2.952415   -0.030835   -0.525586
     27          1           0        4.599415   -2.770525    0.875844
     28          7           0        1.705908    0.083631   -1.305023
     29          6           0        2.716395    0.733714    0.752739
     30          8           0        1.597978    0.935790    1.186639
     31          1           0        3.559978    1.624851    2.160854
     32          1           0        3.916796   -3.230751   -1.408050
     33         17           0       -0.486648    2.642307   -0.947581
     34          1           0       -3.780698   -1.185810   -1.701000
     35          1           0       -2.322819   -2.148367    0.084409
     36          8           0       -3.066553   -0.685815    2.165240
     37          1           0       -2.826021   -0.254443    2.990178
     38          1           0        3.780522    0.440597   -1.044222
     39          1           0        1.740882    0.889374   -1.912678
     40          1           0        1.596932   -0.715949   -1.907609
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544370   0.000000
     3  C    2.558412   1.524302   0.000000
     4  H    2.763973   2.168808   1.086001   0.000000
     5  H    3.481730   2.142301   1.085231   1.755345   0.000000
     6  H    2.902812   2.175348   1.083385   1.759362   1.754463
     7  C    2.552501   1.525699   2.524181   3.473530   2.760316
     8  H    2.776923   2.189141   3.485351   4.328849   3.761229
     9  H    2.889210   2.169498   2.775274   3.777070   3.113222
    10  H    3.481874   2.149690   2.763703   3.758525   2.555993
    11  C    1.509870   2.574720   3.272062   3.612331   4.254690
    12  O    2.394791   3.571250   4.453821   4.805055   5.398397
    13  N    1.476616   2.511072   3.836830   4.014880   4.602859
    14  H    2.045934   3.009993   4.185947   4.129685   4.920939
    15  H    2.057273   2.492035   3.981174   4.335176   4.554506
    16  Cu   2.960299   4.198182   5.460187   5.714271   6.311803
    17  H    4.922374   6.394513   7.316439   7.067321   8.274282
    18  H    6.753255   8.283681   9.139856   8.962073  10.163953
    19  H    7.754721   9.228531  10.233287  10.060392  11.199671
    20  C    6.900140   8.401576   9.324604   9.101970  10.311430
    21  C    5.768792   7.205357   8.233493   8.043235   9.163582
    22  H    7.393437   8.684552   9.800722   9.575555  10.632735
    23  C    6.468690   7.782211   8.831508   8.558694   9.680711
    24  H    6.018245   7.205671   8.308684   8.054699   9.083343
    25  O    6.783459   8.163875   9.276555   9.397737  10.217824
    26  C    5.522581   6.868137   8.076321   8.089454   8.955334
    27  H    7.313862   8.815458   9.625938   9.284872  10.618747
    28  N    4.485360   5.684563   6.996621   7.078533   7.792597
    29  C    5.543096   6.917395   8.064230   8.185267   8.989915
    30  O    4.702622   6.040180   7.145677   7.354947   8.074675
    31  H    6.968051   8.323059   9.376764   9.554885  10.327449
    32  H    6.847654   8.170631   9.082370   8.685239   9.944875
    33  Cl   4.299045   4.868404   6.295927   6.885489   6.872300
    34  H    2.089391   1.087775   2.116109   2.469130   2.415217
    35  H    1.085925   2.150849   2.642118   2.403073   3.632324
    36  O    2.373547   2.949334   3.040328   3.399353   4.009087
    37  H    3.214167   3.850572   3.941538   4.315758   4.861606
    38  H    6.486045   7.763039   9.032604   9.072398   9.871360
    39  H    4.978505   6.000367   7.410904   7.598331   8.120266
    40  H    4.451973   5.602177   6.870591   6.836390   7.633198
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786220   0.000000
     8  H    3.794908   1.086465   0.000000
     9  H    2.596942   1.086824   1.757592   0.000000
    10  H    3.119288   1.084569   1.750198   1.751744   0.000000
    11  C    3.090847   3.005181   3.204130   2.786884   4.050009
    12  O    4.265861   3.723883   3.600156   3.461580   4.805600
    13  N    4.315359   3.157673   2.854712   3.699575   4.054232
    14  H    4.804325   3.915714   3.676243   4.558848   4.699270
    15  H    4.542919   2.773110   2.229045   3.493549   3.542258
    16  Cu   5.630081   4.389034   3.840655   4.557779   5.403726
    17  H    7.576219   7.178665   6.843605   7.433249   8.156677
    18  H    9.171579   8.875039   8.512325   8.893099   9.926562
    19  H   10.398999   9.781325   9.278552   9.935341  10.787711
    20  C    9.479040   9.052575   8.639195   9.197453  10.067513
    21  C    8.508467   7.864804   7.406815   8.135815   8.835399
    22  H   10.230766   9.331740   8.760278   9.764469  10.204331
    23  C    9.264302   8.531166   8.044410   8.965205   9.411740
    24  H    8.842847   7.956361   7.446182   8.498644   8.766961
    25  O    9.269489   8.311370   7.712676   8.266908   9.341229
    26  C    8.327394   7.242480   6.621737   7.490850   8.206974
    27  H    9.804904   9.611200   9.279589   9.783972  10.610058
    28  N    7.358389   6.022698   5.352099   6.405309   6.926712
    29  C    8.123238   7.120278   6.532972   7.151143   8.145867
    30  O    7.113130   6.152742   5.626536   6.075816   7.201089
    31  H    9.261144   8.376496   7.815800   8.208296   9.417666
    32  H    9.522373   9.068106   8.684120   9.503636   9.939407
    33  Cl   6.463257   4.288416   3.335052   4.455954   5.074392
    34  H    3.038498   2.134609   2.519078   3.048428   2.443111
    35  H    3.029784   3.463246   3.809797   3.779829   4.278957
    36  O    2.455986   3.343344   3.861886   2.820940   4.242555
    37  H    3.234684   4.028391   4.453789   3.331796   4.927769
    38  H    9.316244   8.050336   7.340298   8.332787   8.975510
    39  H    7.803468   6.132927   5.323296   6.558908   6.965135
    40  H    7.353249   6.132818   5.531013   6.643385   6.976133
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216223   0.000000
    13  N    2.407039   2.635010   0.000000
    14  H    3.168993   3.441032   1.007511   0.000000
    15  H    3.004407   3.208896   1.009801   1.612620   0.000000
    16  Cu   2.775819   2.021267   2.052049   2.624566   2.494891
    17  H    4.979283   4.477173   4.149496   3.820305   4.927692
    18  H    6.318818   5.513990   6.142036   6.058871   6.898902
    19  H    7.536551   6.713008   6.867209   6.659634   7.484669
    20  C    6.693375   5.957429   6.123812   5.893171   6.833356
    21  C    5.798957   5.153550   4.823971   4.520488   5.471902
    22  H    7.679307   7.084393   6.233378   5.746141   6.677229
    23  C    6.804231   6.308899   5.389108   4.848623   5.924895
    24  H    6.563140   6.180733   4.837285   4.204377   5.263465
    25  O    6.186535   5.083663   5.966046   6.192133   6.435434
    26  C    5.455031   4.625433   4.409360   4.351733   4.857897
    27  H    7.194553   6.590250   6.628203   6.276487   7.399468
    28  N    4.685170   4.022558   3.190043   3.147795   3.490642
    29  C    5.068468   4.023361   4.675232   4.904045   5.158548
    30  O    4.028935   2.906312   4.031255   4.470405   4.527906
    31  H    6.176688   5.017608   6.301024   6.646840   6.773209
    32  H    7.225842   6.841419   5.913861   5.274103   6.537644
    33  Cl   4.138738   3.451164   3.407574   4.157590   3.031659
    34  H    3.429128   4.314458   2.548680   2.756163   2.340243
    35  H    2.078366   2.989288   2.085763   2.182389   2.846537
    36  O    1.296889   2.199975   3.597265   4.282123   4.136970
    37  H    1.867060   2.286910   4.274084   5.003457   4.816677
    38  H    6.454743   5.589760   5.279724   5.197113   5.598046
    39  H    5.211741   4.522431   3.596704   3.646094   3.620251
    40  H    4.936420   4.491936   3.114936   2.760359   3.439098
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.353942   0.000000
    18  H    4.730552   2.457347   0.000000
    19  H    5.473943   3.047483   1.758192   0.000000
    20  C    4.868567   2.131781   1.083807   1.086118   0.000000
    21  C    3.765510   1.088970   2.184005   2.170843   1.524595
    22  H    5.404976   3.049021   3.773561   2.606601   2.740404
    23  C    4.739463   2.141961   3.458670   2.804305   2.497740
    24  H    4.501009   2.526859   4.335713   3.808671   3.470041
    25  O    4.031349   3.690221   2.600677   2.885668   2.983759
    26  C    2.937593   2.134849   2.888983   2.811274   2.567944
    27  H    5.620445   2.482436   1.749193   1.755175   1.084493
    28  N    2.059251   2.585483   4.137270   4.222424   3.839569
    29  C    2.775301   2.839389   2.701463   3.201320   2.950060
    30  O    2.035820   3.239720   3.416815   4.288324   3.847632
    31  H    4.302098   4.349874   3.073944   3.655935   3.691795
    32  H    5.467533   2.457735   3.687843   3.151662   2.720209
    33  Cl   2.434796   5.551670   6.641882   7.077956   6.749865
    34  H    4.495820   6.463103   8.554522   9.334532   8.535431
    35  H    3.539673   4.707507   6.618702   7.674129   6.736602
    36  O    4.033051   5.985463   7.139918   8.508387   7.620528
    37  H    4.291019   6.223067   7.051500   8.507308   7.652014
    38  H    3.816812   3.024983   3.379327   2.729027   2.899672
    39  H    2.506927   3.561377   4.909669   4.786186   4.587012
    40  H    2.634881   2.483017   4.472777   4.455394   4.000497
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.162449   0.000000
    23  C    1.526976   1.086533   0.000000
    24  H    2.198110   1.755920   1.085425   0.000000
    25  O    3.167393   4.454270   4.432364   4.997451   0.000000
    26  C    1.547657   2.797820   2.513260   2.763905   2.372468
    27  H    2.138565   2.978276   2.659144   3.676631   4.043877
    28  N    2.484515   3.541868   3.056292   2.754044   3.539333
    29  C    2.539632   4.132092   3.862281   4.220927   1.296275
    30  O    3.320856   5.125267   4.680144   4.882971   2.204612
    31  H    3.980624   5.399143   5.327802   5.883137   0.961559
    32  H    2.148441   1.757498   1.084496   1.745181   5.187852
    33  Cl   5.664822   6.842626   6.443889   6.058972   5.070435
    34  H    7.230186   8.485628   7.597274   6.899330   8.488321
    35  H    5.667640   7.298763   6.295966   5.888387   7.061341
    36  O    6.865148   8.821688   7.915712   7.726490   7.143199
    37  H    7.051678   9.091357   8.231121   8.147944   6.957508
    38  H    2.160287   2.510029   2.665195   2.951119   2.499163
    39  H    3.304569   3.942470   3.677923   3.271470   3.858487
    40  H    2.494544   3.250888   2.621548   2.032736   4.349373
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.490346   0.000000
    28  N    1.474586   4.612458   0.000000
    29  C    1.508097   3.980026   2.382871   0.000000
    30  O    2.387589   4.779329   2.635565   1.216537   0.000000
    31  H    3.213626   4.695850   4.221994   1.867764   2.296377
    32  H    3.456622   2.427745   3.985445   4.671933   5.428572
    33  Cl   4.376176   7.647984   3.388493   4.097963   3.436969
    34  H    6.931838   8.909419   5.645451   7.205389   6.462956
    35  H    5.717003   6.995053   4.810714   5.843521   5.108775
    36  O    6.625520   8.048330   5.950727   6.119862   5.034393
    37  H    6.767637   8.120232   6.253113   6.058132   4.923532
    38  H    1.084893   3.829953   2.121194   2.108875   3.159977
    39  H    2.058791   5.416819   1.009797   2.842588   3.102957
    40  H    2.053460   4.580807   1.007132   3.229887   3.507508
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.036660   0.000000
    33  Cl   5.203149   7.354941   0.000000
    34  H    8.757811   7.969882   5.106162   0.000000
    35  H    7.290823   6.506288   5.233266   2.497922   0.000000
    36  O    7.017843   8.246955   5.236598   3.963308   2.649916
    37  H    6.708242   8.583030   5.419389   4.877091   3.504805
    38  H    3.423976   3.691848   4.802666   7.761997   6.725125
    39  H    4.521471   4.686649   2.994340   5.902460   5.452512
    40  H    5.087758   3.457681   4.067043   5.402070   4.624327
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961489   0.000000
    38  H    7.645383   7.772121   0.000000
    39  H    6.497851   6.797273   2.261802   0.000000
    40  H    6.191696   6.615423   2.617460   1.611772   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.12D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.440232   -1.093341   -0.112549
      2          6           0       -3.851105   -0.870670   -0.699859
      3          6           0       -4.912759   -1.747260   -0.045660
      4          1           0       -4.619167   -2.792802   -0.052389
      5          1           0       -5.840994   -1.658055   -0.600771
      6          1           0       -5.105828   -1.453117    0.978999
      7          6           0       -4.256771    0.600108   -0.702189
      8          1           0       -3.512674    1.241170   -1.166696
      9          1           0       -4.426597    0.962060    0.308423
     10          1           0       -5.182356    0.723712   -1.253828
     11          6           0       -2.197289   -0.436685    1.225169
     12          8           0       -1.230319    0.268383    1.442071
     13          7           0       -1.371890   -0.642124   -1.026575
     14          1           0       -1.016286   -1.431239   -1.542251
     15          1           0       -1.746136   -0.003454   -1.713408
     16         29           0        0.085553    0.450293   -0.081382
     17          1           0        2.399106   -1.972481    0.081600
     18          1           0        4.027047   -1.351932    1.814597
     19          1           0        5.281356   -1.130819    0.602550
     20          6           0        4.369622   -1.672277    0.837530
     21          6           0        3.313991   -1.480835   -0.245697
     22          1           0        4.714348   -1.682566   -1.881085
     23          6           0        3.781873   -2.128946   -1.546733
     24          1           0        3.062880   -2.044337   -2.355459
     25          8           0        3.767048    1.199079    1.380704
     26          6           0        2.958313    0.003414   -0.502097
     27          1           0        4.615806   -2.726196    0.906611
     28          7           0        1.716992    0.109746   -1.290906
     29          6           0        2.706490    0.763507    0.775871
     30          8           0        1.583219    0.955981    1.201520
     31          1           0        3.532216    1.658331    2.192208
     32          1           0        3.954418   -3.187094   -1.383386
     33         17           0       -0.498161    2.650529   -0.945367
     34          1           0       -3.756322   -1.201601   -1.731728
     35          1           0       -2.304771   -2.156389    0.062985
     36          8           0       -3.075911   -0.703901    2.140887
     37          1           0       -2.845117   -0.272342    2.968505
     38          1           0        3.786685    0.482336   -1.013395
     39          1           0        1.750356    0.916967   -1.896687
     40          1           0        1.618909   -0.689435   -1.895889
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5520133      0.1843029      0.1717241
 Leave Link  202 at Thu Jul 22 03:35:56 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2163.7089427569 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2744
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.25D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       5.69%
 GePol: Cavity surface area                          =    372.010 Ang**2
 GePol: Cavity volume                                =    402.310 Ang**3
 Leave Link  301 at Thu Jul 22 03:35:56 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.20D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 03:36:05 2021, MaxMem=  4294967296 cpu:        68.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 03:36:06 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2290.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.003345    0.000368   -0.000186 Ang=  -0.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75241820228    
 Leave Link  401 at Thu Jul 22 03:36:32 2021, MaxMem=  4294967296 cpu:       209.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22588608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2722.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.07D-15 for   1994    883.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2722.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.33D-11 for   2301   2296.
 E= -2905.10074639287    
 DIIS: error= 4.90D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10074639287     IErMin= 1 ErrMin= 4.90D-04
 ErrMax= 4.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 1.34D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 RMSDP=4.37D-04 MaxDP=1.09D-01              OVMax= 3.57D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.88D-04    CP:  1.01D+00
 E= -2905.10122803084     Delta-E=       -0.000481637975 Rises=F Damp=F
 DIIS: error= 9.46D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10122803084     IErMin= 2 ErrMin= 9.46D-05
 ErrMax= 9.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 1.34D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D+00 0.111D+01
 Coeff:     -0.110D+00 0.111D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.57D-05 MaxDP=5.38D-03 DE=-4.82D-04 OVMax= 8.55D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.54D-05    CP:  1.01D+00  1.06D+00
 E= -2905.10124287453     Delta-E=       -0.000014843691 Rises=F Damp=F
 DIIS: error= 3.70D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10124287453     IErMin= 3 ErrMin= 3.70D-05
 ErrMax= 3.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-06 BMatP= 3.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.538D-01 0.432D+00 0.622D+00
 Coeff:     -0.538D-01 0.432D+00 0.622D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.52D-06 MaxDP=8.68D-04 DE=-1.48D-05 OVMax= 2.63D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.29D-06    CP:  1.01D+00  1.06D+00  1.06D+00
 E= -2905.10124449232     Delta-E=       -0.000001617786 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10124449232     IErMin= 4 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 9.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-02-0.259D-01 0.291D+00 0.737D+00
 Coeff:     -0.283D-02-0.259D-01 0.291D+00 0.737D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.44D-06 MaxDP=3.97D-04 DE=-1.62D-06 OVMax= 1.34D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.01D+00  1.06D+00  1.14D+00  9.51D-01
 E= -2905.10124485460     Delta-E=       -0.000000362283 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10124485460     IErMin= 5 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 1.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-02-0.501D-01 0.118D+00 0.416D+00 0.514D+00
 Coeff:      0.268D-02-0.501D-01 0.118D+00 0.416D+00 0.514D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=3.05D-04 DE=-3.62D-07 OVMax= 8.91D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.24D-07    CP:  1.01D+00  1.06D+00  1.16D+00  9.84D-01  9.85D-01
 E= -2905.10124493748     Delta-E=       -0.000000082878 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10124493748     IErMin= 6 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 3.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-02-0.109D-01-0.232D-02 0.292D-01 0.147D+00 0.836D+00
 Coeff:      0.104D-02-0.109D-01-0.232D-02 0.292D-01 0.147D+00 0.836D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.73D-07 MaxDP=1.40D-04 DE=-8.29D-08 OVMax= 1.27D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.80D-07    CP:  1.01D+00  1.06D+00  1.17D+00  1.02D+00  1.08D+00
                    CP:  1.22D+00
 E= -2905.10124500641     Delta-E=       -0.000000068932 Rises=F Damp=F
 DIIS: error= 9.28D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10124500641     IErMin= 7 ErrMin= 9.28D-06
 ErrMax= 9.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 5.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.678D-03 0.163D-01-0.497D-01-0.158D+00-0.166D+00 0.313D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.678D-03 0.163D-01-0.497D-01-0.158D+00-0.166D+00 0.313D+00
 Coeff:      0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.67D-07 MaxDP=8.35D-05 DE=-6.89D-08 OVMax= 1.91D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.66D-07    CP:  1.01D+00  1.06D+00  1.18D+00  1.05D+00  1.14D+00
                    CP:  1.57D+00  1.60D+00
 E= -2905.10124509611     Delta-E=       -0.000000089701 Rises=F Damp=F
 DIIS: error= 7.88D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10124509611     IErMin= 8 ErrMin= 7.88D-06
 ErrMax= 7.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 4.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-02 0.258D-01-0.260D-01-0.132D+00-0.306D+00-0.103D+01
 Coeff-Com:  0.592D+00 0.188D+01
 Coeff:     -0.190D-02 0.258D-01-0.260D-01-0.132D+00-0.306D+00-0.103D+01
 Coeff:      0.592D+00 0.188D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=3.95D-04 DE=-8.97D-08 OVMax= 4.96D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.46D-07    CP:  1.01D+00  1.06D+00  1.21D+00  1.10D+00  1.18D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00
 E= -2905.10124527037     Delta-E=       -0.000000174252 Rises=F Damp=F
 DIIS: error= 4.56D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10124527037     IErMin= 9 ErrMin= 4.56D-06
 ErrMax= 4.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 3.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03-0.508D-02 0.370D-01 0.948D-01 0.429D-01-0.776D+00
 Coeff-Com: -0.679D+00 0.701D+00 0.158D+01
 Coeff:     -0.118D-03-0.508D-02 0.370D-01 0.948D-01 0.429D-01-0.776D+00
 Coeff:     -0.679D+00 0.701D+00 0.158D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=4.17D-04 DE=-1.74D-07 OVMax= 6.16D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.01D+00  1.06D+00  1.24D+00  1.14D+00  1.15D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  2.69D+00
 E= -2905.10124537588     Delta-E=       -0.000000105515 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10124537588     IErMin=10 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 1.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-03-0.843D-02 0.190D-01 0.647D-01 0.939D-01 0.673D-02
 Coeff-Com: -0.361D+00-0.266D+00 0.521D+00 0.929D+00
 Coeff:      0.450D-03-0.843D-02 0.190D-01 0.647D-01 0.939D-01 0.673D-02
 Coeff:     -0.361D+00-0.266D+00 0.521D+00 0.929D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.29D-07 MaxDP=1.76D-04 DE=-1.06D-07 OVMax= 1.90D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.01D+00  1.06D+00  1.25D+00  1.14D+00  1.12D+00
                    CP:  2.97D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
 E= -2905.10124538562     Delta-E=       -0.000000009739 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10124538562     IErMin=11 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-10 BMatP= 2.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-04 0.326D-03-0.443D-02-0.113D-01 0.567D-03 0.107D+00
 Coeff-Com:  0.972D-01-0.124D+00-0.213D+00 0.541D-01 0.109D+01
 Coeff:      0.383D-04 0.326D-03-0.443D-02-0.113D-01 0.567D-03 0.107D+00
 Coeff:      0.972D-01-0.124D+00-0.213D+00 0.541D-01 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=2.67D-05 DE=-9.74D-09 OVMax= 4.97D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.38D-08    CP:  1.01D+00  1.06D+00  1.25D+00  1.15D+00  1.13D+00
                    CP:  2.98D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.41D+00
 E= -2905.10124538760     Delta-E=       -0.000000001982 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10124538760     IErMin=12 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-10 BMatP= 8.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03 0.267D-02-0.698D-02-0.226D-01-0.263D-01 0.229D-01
 Coeff-Com:  0.138D+00 0.448D-01-0.213D+00-0.258D+00 0.276D+00 0.104D+01
 Coeff:     -0.129D-03 0.267D-02-0.698D-02-0.226D-01-0.263D-01 0.229D-01
 Coeff:      0.138D+00 0.448D-01-0.213D+00-0.258D+00 0.276D+00 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=2.25D-05 DE=-1.98D-09 OVMax= 3.20D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.18D-08    CP:  1.01D+00  1.06D+00  1.25D+00  1.15D+00  1.13D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.72D+00  1.65D+00
 E= -2905.10124538897     Delta-E=       -0.000000001368 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10124538897     IErMin=13 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-10 BMatP= 6.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.428D-04-0.299D-03 0.436D-02 0.124D-01 0.571D-03-0.112D+00
 Coeff-Com: -0.112D+00 0.140D+00 0.219D+00-0.440D-01-0.119D+01-0.211D-01
 Coeff-Com:  0.211D+01
 Coeff:     -0.428D-04-0.299D-03 0.436D-02 0.124D-01 0.571D-03-0.112D+00
 Coeff:     -0.112D+00 0.140D+00 0.219D+00-0.440D-01-0.119D+01-0.211D-01
 Coeff:      0.211D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.67D-07 MaxDP=2.58D-05 DE=-1.37D-09 OVMax= 6.59D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.13D-08    CP:  1.01D+00  1.06D+00  1.25D+00  1.15D+00  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  2.12D+00  3.00D+00  2.69D+00
 E= -2905.10124539155     Delta-E=       -0.000000002576 Rises=F Damp=F
 DIIS: error= 7.21D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10124539155     IErMin=14 ErrMin= 7.21D-07
 ErrMax= 7.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 4.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03-0.334D-02 0.946D-02 0.319D-01 0.319D-01-0.548D-01
 Coeff-Com: -0.219D+00 0.463D-04 0.324D+00 0.307D+00-0.742D+00-0.124D+01
 Coeff-Com:  0.716D+00 0.184D+01
 Coeff:      0.141D-03-0.334D-02 0.946D-02 0.319D-01 0.319D-01-0.548D-01
 Coeff:     -0.219D+00 0.463D-04 0.324D+00 0.307D+00-0.742D+00-0.124D+01
 Coeff:      0.716D+00 0.184D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.94D-07 MaxDP=4.10D-05 DE=-2.58D-09 OVMax= 9.53D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.05D-07    CP:  1.01D+00  1.06D+00  1.26D+00  1.16D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  2.85D+00
 E= -2905.10124539386     Delta-E=       -0.000000002309 Rises=F Damp=F
 DIIS: error= 3.11D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10124539386     IErMin=15 ErrMin= 3.11D-07
 ErrMax= 3.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-11 BMatP= 2.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.817D-04-0.138D-02 0.236D-02 0.947D-02 0.145D-01 0.246D-01
 Coeff-Com: -0.544D-01-0.581D-01 0.531D-01 0.152D+00 0.153D+00-0.553D+00
 Coeff-Com: -0.521D+00 0.803D+00 0.976D+00
 Coeff:      0.817D-04-0.138D-02 0.236D-02 0.947D-02 0.145D-01 0.246D-01
 Coeff:     -0.544D-01-0.581D-01 0.531D-01 0.152D+00 0.153D+00-0.553D+00
 Coeff:     -0.521D+00 0.803D+00 0.976D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=3.05D-05 DE=-2.31D-09 OVMax= 4.47D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.78D-08    CP:  1.01D+00  1.06D+00  1.26D+00  1.17D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
 E= -2905.10124539426     Delta-E=       -0.000000000405 Rises=F Damp=F
 DIIS: error= 9.27D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10124539426     IErMin=16 ErrMin= 9.27D-08
 ErrMax= 9.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 7.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04 0.472D-03-0.202D-02-0.579D-02-0.423D-02 0.277D-01
 Coeff-Com:  0.419D-01-0.216D-01-0.762D-01-0.315D-01 0.287D+00 0.146D+00
 Coeff-Com: -0.427D+00-0.232D+00 0.406D+00 0.891D+00
 Coeff:     -0.108D-04 0.472D-03-0.202D-02-0.579D-02-0.423D-02 0.277D-01
 Coeff:      0.419D-01-0.216D-01-0.762D-01-0.315D-01 0.287D+00 0.146D+00
 Coeff:     -0.427D+00-0.232D+00 0.406D+00 0.891D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.63D-08 MaxDP=9.86D-06 DE=-4.05D-10 OVMax= 1.44D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.60D-08    CP:  1.01D+00  1.06D+00  1.26D+00  1.17D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.40D+00
 E= -2905.10124539437     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 2.60D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10124539437     IErMin=17 ErrMin= 2.60D-08
 ErrMax= 2.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 1.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-04 0.494D-03-0.145D-02-0.448D-02-0.511D-02 0.923D-02
 Coeff-Com:  0.286D-01 0.217D-02-0.463D-01-0.437D-01 0.103D+00 0.174D+00
 Coeff-Com: -0.973D-01-0.258D+00-0.381D-02 0.405D+00 0.738D+00
 Coeff:     -0.211D-04 0.494D-03-0.145D-02-0.448D-02-0.511D-02 0.923D-02
 Coeff:      0.286D-01 0.217D-02-0.463D-01-0.437D-01 0.103D+00 0.174D+00
 Coeff:     -0.973D-01-0.258D+00-0.381D-02 0.405D+00 0.738D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=2.31D-06 DE=-1.06D-10 OVMax= 2.95D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.31D-09    CP:  1.01D+00  1.06D+00  1.26D+00  1.17D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.51D+00  1.16D+00
 E= -2905.10124539436     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 8.86D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10124539437     IErMin=18 ErrMin= 8.86D-09
 ErrMax= 8.86D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-13 BMatP= 4.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.954D-06-0.710D-04 0.328D-03 0.100D-02 0.484D-03-0.506D-02
 Coeff-Com: -0.774D-02 0.505D-02 0.135D-01 0.476D-02-0.552D-01-0.223D-01
 Coeff-Com:  0.856D-01 0.395D-01-0.949D-01-0.180D+00 0.285D-01 0.119D+01
 Coeff:      0.954D-06-0.710D-04 0.328D-03 0.100D-02 0.484D-03-0.506D-02
 Coeff:     -0.774D-02 0.505D-02 0.135D-01 0.476D-02-0.552D-01-0.223D-01
 Coeff:      0.856D-01 0.395D-01-0.949D-01-0.180D+00 0.285D-01 0.119D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.25D-09 MaxDP=1.34D-06 DE= 7.28D-12 OVMax= 6.61D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.74D-09    CP:  1.01D+00  1.06D+00  1.26D+00  1.17D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.55D+00  1.23D+00  1.54D+00
 E= -2905.10124539433     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 4.36D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2905.10124539437     IErMin=19 ErrMin= 4.36D-09
 ErrMax= 4.36D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-14 BMatP= 4.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-05-0.645D-04 0.227D-03 0.682D-03 0.648D-03-0.244D-02
 Coeff-Com: -0.452D-02 0.114D-02 0.801D-02 0.506D-02-0.255D-01-0.225D-01
 Coeff-Com:  0.335D-01 0.350D-01-0.252D-01-0.857D-01-0.580D-01 0.334D+00
 Coeff-Com:  0.806D+00
 Coeff:      0.213D-05-0.645D-04 0.227D-03 0.682D-03 0.648D-03-0.244D-02
 Coeff:     -0.452D-02 0.114D-02 0.801D-02 0.506D-02-0.255D-01-0.225D-01
 Coeff:      0.335D-01 0.350D-01-0.252D-01-0.857D-01-0.580D-01 0.334D+00
 Coeff:      0.806D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.50D-09 MaxDP=3.89D-07 DE= 2.55D-11 OVMax= 8.97D-08

 Error on total polarization charges =  0.01699
 SCF Done:  E(UBHandHLYP) =  -2905.10124539     A.U. after   19 cycles
            NFock= 19  Conv=0.15D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900689518804D+03 PE=-1.120128636995D+04 EE= 3.231786662999D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 03:59:24 2021, MaxMem=  4294967296 cpu:     11115.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10026120D+03


 **** Warning!!: The largest beta MO coefficient is  0.10046951D+03

 Leave Link  801 at Thu Jul 22 03:59:24 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 03:59:40 2021, MaxMem=  4294967296 cpu:       123.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 03:59:41 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 04:31:54 2021, MaxMem=  4294967296 cpu:     15714.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 1.47D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.32D+01 6.44D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 8.02D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.68D-03 4.33D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.79D-05 6.25D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.10D-07 5.11D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.63D-09 5.03D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.89D-11 3.03D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.38D-13 2.06D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.81D-15 4.12D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.79D-16 1.35D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 06:25:25 2021, MaxMem=  4294967296 cpu:     83078.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Thu Jul 22 06:25:45 2021, MaxMem=  4294967296 cpu:       311.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 06:25:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 06:35:43 2021, MaxMem=  4294967296 cpu:      9538.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.27779349D+00-4.62744543D+00 7.17372997D-02
 Polarizability= 2.38745556D+02 3.38891014D+00 2.08131836D+02
                 3.07287837D-01 3.40646943D+00 2.04176480D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001437    0.000003841    0.000007735
      2        6          -0.000000113    0.000001341    0.000001817
      3        6          -0.000000545    0.000005435    0.000007896
      4        1          -0.000000461    0.000005150    0.000009569
      5        1          -0.000001970    0.000003593    0.000005590
      6        1          -0.000000364    0.000009152    0.000005217
      7        6           0.000004743    0.000006866    0.000004705
      8        1           0.000003567   -0.000003090   -0.000015122
      9        1           0.000002859    0.000000199   -0.000004189
     10        1           0.000000955    0.000003360   -0.000000978
     11        6           0.000002589    0.000017898   -0.000002352
     12        8           0.000006610   -0.000000712    0.000000128
     13        7           0.000001958   -0.000001463    0.000000900
     14        1           0.000001558   -0.000000782   -0.000007403
     15        1          -0.000005880    0.000001158    0.000006246
     16       29          -0.000026053    0.000013223   -0.000021943
     17        1           0.000005733   -0.000027680    0.000008939
     18        1           0.000001200   -0.000004759    0.000003236
     19        1          -0.000008305   -0.000008634    0.000003485
     20        6           0.000008476    0.000001056   -0.000005447
     21        6          -0.000011623   -0.000005667   -0.000004316
     22        1           0.000001997   -0.000007044    0.000009609
     23        6           0.000010526   -0.000009657   -0.000002598
     24        1          -0.000013112    0.000000583    0.000018338
     25        8           0.000004859   -0.000000641   -0.000007052
     26        6           0.000015632   -0.000001531    0.000000182
     27        1           0.000000316    0.000000432    0.000005705
     28        7          -0.000001087   -0.000010974    0.000004160
     29        6          -0.000011996    0.000000500   -0.000010297
     30        8           0.000005709    0.000007487    0.000002424
     31        1          -0.000000167    0.000003880   -0.000006728
     32        1          -0.000003621   -0.000011717    0.000005897
     33       17           0.000004409   -0.000002983   -0.000006262
     34        1           0.000003290   -0.000003228   -0.000000378
     35        1          -0.000002542    0.000003054    0.000010799
     36        8           0.000000687    0.000012821    0.000000757
     37        1           0.000001962    0.000014138    0.000000850
     38        1           0.000006152    0.000002564   -0.000013481
     39        1          -0.000000249   -0.000009367   -0.000009551
     40        1          -0.000006262   -0.000007800   -0.000006088
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000027680 RMS     0.000007705
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 06:35:43 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000029073 RMS     0.000006175
 Search for a local minimum.
 Step number   5 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61750D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.57D-07 DEPred=-6.41D-06 R= 4.01D-02
 Trust test= 4.01D-02 RLast= 8.58D-02 DXMaxT set to 2.12D-01
 ITU= -1  1 -1  1  0
     Eigenvalues ---    0.00005   0.00138   0.00193   0.00229   0.00260
     Eigenvalues ---    0.00298   0.00313   0.00338   0.00365   0.00400
     Eigenvalues ---    0.00495   0.00689   0.00850   0.01164   0.01360
     Eigenvalues ---    0.01615   0.01787   0.02033   0.02064   0.02879
     Eigenvalues ---    0.03187   0.03327   0.03572   0.03582   0.03837
     Eigenvalues ---    0.03891   0.04201   0.04326   0.04425   0.04567
     Eigenvalues ---    0.04597   0.04643   0.04728   0.04733   0.04785
     Eigenvalues ---    0.04844   0.04862   0.04879   0.04904   0.04962
     Eigenvalues ---    0.05048   0.05168   0.05225   0.05314   0.05429
     Eigenvalues ---    0.05451   0.05751   0.05909   0.06433   0.07576
     Eigenvalues ---    0.08169   0.09185   0.09678   0.12666   0.12731
     Eigenvalues ---    0.12906   0.13069   0.13165   0.13392   0.13856
     Eigenvalues ---    0.14406   0.14587   0.15227   0.15367   0.15721
     Eigenvalues ---    0.15833   0.16091   0.16156   0.16998   0.17596
     Eigenvalues ---    0.19074   0.19497   0.19631   0.20210   0.21379
     Eigenvalues ---    0.22382   0.24202   0.24933   0.27509   0.27801
     Eigenvalues ---    0.30162   0.30514   0.31321   0.31601   0.31819
     Eigenvalues ---    0.32254   0.33685   0.34289   0.34975   0.35009
     Eigenvalues ---    0.35020   0.35091   0.35186   0.35281   0.35320
     Eigenvalues ---    0.35389   0.35668   0.35702   0.36037   0.36122
     Eigenvalues ---    0.36214   0.36248   0.36488   0.37037   0.46895
     Eigenvalues ---    0.46940   0.47728   0.47937   0.49933   0.50399
     Eigenvalues ---    0.54981   0.55054   0.80070   0.81442
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-4.00189651D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC= -1.26D-05 SmlDif=  1.00D-05
 RMS Error=  0.7113967714D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.81946    0.17183    0.03712   -0.02841
 Iteration  1 RMS(Cart)=  0.00195933 RMS(Int)=  0.00000342
 Iteration  2 RMS(Cart)=  0.00000320 RMS(Int)=  0.00000314
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000314
 ITry= 1 IFail=0 DXMaxC= 1.05D-02 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91844  -0.00001  -0.00006  -0.00002  -0.00008   2.91835
    R2        2.85324   0.00000   0.00001   0.00003   0.00004   2.85328
    R3        2.79040   0.00000  -0.00005   0.00001  -0.00003   2.79037
    R4        2.05210   0.00000   0.00002   0.00000   0.00001   2.05211
    R5        2.88051   0.00000   0.00002   0.00000   0.00003   2.88054
    R6        2.88315  -0.00001   0.00001  -0.00001   0.00000   2.88315
    R7        2.05560   0.00000   0.00000   0.00001   0.00001   2.05561
    R8        2.05224   0.00000   0.00001   0.00000   0.00001   2.05225
    R9        2.05079   0.00000   0.00000   0.00000   0.00000   2.05079
   R10        2.04730   0.00000   0.00000   0.00000  -0.00001   2.04729
   R11        2.05312   0.00000   0.00002   0.00001   0.00002   2.05314
   R12        2.05380   0.00000  -0.00002  -0.00001  -0.00002   2.05378
   R13        2.04954   0.00000   0.00000   0.00000   0.00000   2.04954
   R14        2.29833  -0.00001   0.00001  -0.00003  -0.00002   2.29831
   R15        2.45077   0.00000   0.00001  -0.00001   0.00000   2.45077
   R16        3.81964  -0.00001   0.00043  -0.00019   0.00024   3.81988
   R17        1.90392   0.00000   0.00002  -0.00001   0.00001   1.90393
   R18        1.90825   0.00000   0.00001   0.00001   0.00002   1.90826
   R19        3.87781   0.00000  -0.00044   0.00010  -0.00034   3.87747
   R20        3.89142   0.00001   0.00022  -0.00011   0.00012   3.89154
   R21        3.84714   0.00000  -0.00075   0.00026  -0.00048   3.84666
   R22        4.60110   0.00000   0.00042  -0.00045  -0.00003   4.60106
   R23        2.05785   0.00001   0.00001   0.00002   0.00003   2.05788
   R24        2.04810   0.00000   0.00001   0.00001   0.00002   2.04811
   R25        2.05247  -0.00001  -0.00001  -0.00002  -0.00004   2.05243
   R26        2.88107   0.00000  -0.00001   0.00001   0.00000   2.88107
   R27        2.04940   0.00000   0.00000   0.00000   0.00000   2.04940
   R28        2.88557  -0.00002  -0.00002   0.00001  -0.00001   2.88555
   R29        2.92465   0.00003  -0.00001   0.00007   0.00007   2.92472
   R30        2.05325   0.00000   0.00002  -0.00002   0.00000   2.05325
   R31        2.05116   0.00000  -0.00002   0.00002   0.00000   2.05115
   R32        2.04940   0.00000   0.00000   0.00001   0.00000   2.04940
   R33        2.44961   0.00000  -0.00002   0.00002   0.00000   2.44961
   R34        1.81708   0.00000   0.00001  -0.00001   0.00000   1.81709
   R35        2.78656   0.00002  -0.00001   0.00007   0.00006   2.78663
   R36        2.84989   0.00001  -0.00008   0.00007  -0.00001   2.84988
   R37        2.05015   0.00001   0.00000   0.00003   0.00003   2.05018
   R38        1.90824   0.00000  -0.00001   0.00000  -0.00001   1.90823
   R39        1.90320   0.00000  -0.00002   0.00001   0.00000   1.90320
   R40        2.29892   0.00000   0.00008  -0.00007   0.00000   2.29892
   R41        1.81695   0.00000   0.00000   0.00000   0.00000   1.81695
    A1        2.00559   0.00001   0.00027   0.00004   0.00030   2.00589
    A2        1.96222  -0.00001   0.00012  -0.00007   0.00004   1.96227
    A3        1.89291   0.00000   0.00000   0.00002   0.00002   1.89293
    A4        1.87456   0.00000  -0.00008   0.00004  -0.00004   1.87452
    A5        1.83637   0.00000  -0.00017  -0.00003  -0.00019   1.83617
    A6        1.88488   0.00001  -0.00018   0.00001  -0.00018   1.88470
    A7        1.97159  -0.00001  -0.00004   0.00006   0.00002   1.97161
    A8        1.96327   0.00000   0.00003  -0.00008  -0.00005   1.96323
    A9        1.81036   0.00000   0.00004  -0.00005  -0.00001   1.81035
   A10        1.94964   0.00001   0.00001   0.00002   0.00004   1.94967
   A11        1.86801   0.00000   0.00004  -0.00003   0.00001   1.86802
   A12        1.89125   0.00000  -0.00008   0.00007  -0.00001   1.89124
   A13        1.94196   0.00000  -0.00002   0.00002   0.00000   1.94196
   A14        1.90596   0.00000   0.00003  -0.00001   0.00002   1.90598
   A15        1.95401   0.00000   0.00000   0.00000   0.00000   1.95401
   A16        1.88305   0.00000  -0.00001  -0.00001  -0.00002   1.88303
   A17        1.89170   0.00000  -0.00002   0.00000  -0.00001   1.89169
   A18        1.88498   0.00000   0.00001   0.00000   0.00001   1.88499
   A19        1.96856  -0.00001   0.00001  -0.00004  -0.00003   1.96853
   A20        1.94032  -0.00001   0.00003  -0.00002   0.00001   1.94033
   A21        1.91511   0.00000  -0.00002   0.00005   0.00003   1.91514
   A22        1.88396   0.00001   0.00006   0.00000   0.00006   1.88402
   A23        1.87526   0.00000  -0.00009  -0.00001  -0.00010   1.87516
   A24        1.87722   0.00000   0.00001   0.00001   0.00003   1.87725
   A25        2.13893   0.00000  -0.00006  -0.00001  -0.00007   2.13886
   A26        2.01193   0.00000   0.00007  -0.00001   0.00007   2.01199
   A27        2.13195   0.00000  -0.00001   0.00001   0.00000   2.13195
   A28        2.02122   0.00000  -0.00012   0.00000  -0.00013   2.02110
   A29        1.91012   0.00001  -0.00003   0.00007   0.00004   1.91016
   A30        1.92426   0.00000  -0.00006   0.00001  -0.00005   1.92421
   A31        1.97297  -0.00001   0.00007  -0.00014  -0.00007   1.97290
   A32        1.85256   0.00000  -0.00001   0.00001   0.00000   1.85256
   A33        1.98453   0.00000   0.00046   0.00003   0.00049   1.98502
   A34        1.81297   0.00000  -0.00047   0.00002  -0.00045   1.81253
   A35        1.40695   0.00000  -0.00008   0.00006  -0.00001   1.40693
   A36        2.80408   0.00000  -0.00066  -0.00023  -0.00090   2.80319
   A37        1.59711   0.00000   0.00024  -0.00043  -0.00015   1.59696
   A38        1.76472   0.00000   0.00010   0.00008   0.00017   1.76489
   A39        1.77634   0.00000  -0.00016   0.00023   0.00005   1.77639
   A40        2.80835  -0.00001   0.00142  -0.00057   0.00085   2.80920
   A41        1.71869   0.00001  -0.00100   0.00028  -0.00072   1.71796
   A42        1.39833   0.00000   0.00018  -0.00006   0.00012   1.39845
   A43        1.70212   0.00000   0.00073   0.00005   0.00077   1.70290
   A44        1.74722   0.00000  -0.00046   0.00025  -0.00022   1.74701
   A45        1.88917   0.00000   0.00000   0.00002   0.00001   1.88919
   A46        1.96552   0.00000  -0.00003   0.00002  -0.00001   1.96552
   A47        1.87713   0.00000  -0.00001  -0.00002  -0.00004   1.87710
   A48        1.94434   0.00000   0.00006   0.00000   0.00006   1.94440
   A49        1.88357   0.00000  -0.00001   0.00000  -0.00001   1.88356
   A50        1.90124   0.00000  -0.00002  -0.00001  -0.00003   1.90121
   A51        1.88754  -0.00001  -0.00003  -0.00004  -0.00007   1.88747
   A52        1.89852   0.00000   0.00008  -0.00004   0.00004   1.89856
   A53        1.86471   0.00002  -0.00007   0.00010   0.00003   1.86474
   A54        1.91762   0.00000   0.00004  -0.00004   0.00000   1.91763
   A55        1.97932   0.00001   0.00013   0.00006   0.00020   1.97952
   A56        1.91380  -0.00003  -0.00015  -0.00006  -0.00020   1.91359
   A57        1.92920  -0.00001  -0.00003  -0.00006  -0.00009   1.92911
   A58        1.98098  -0.00003  -0.00010  -0.00007  -0.00017   1.98081
   A59        1.91192   0.00001   0.00009   0.00000   0.00010   1.91201
   A60        1.88303   0.00002  -0.00002   0.00005   0.00003   1.88306
   A61        1.88668   0.00000   0.00003   0.00001   0.00005   1.88672
   A62        1.86886   0.00001   0.00004   0.00007   0.00011   1.86897
   A63        1.93313  -0.00001   0.00001  -0.00004  -0.00003   1.93309
   A64        1.92969   0.00001  -0.00007  -0.00001  -0.00008   1.92962
   A65        1.96205   0.00001   0.00006   0.00015   0.00021   1.96226
   A66        1.90282  -0.00001   0.00002  -0.00003  -0.00001   1.90281
   A67        1.85084  -0.00001   0.00009   0.00000   0.00009   1.85093
   A68        1.93780   0.00000  -0.00003  -0.00005  -0.00008   1.93773
   A69        1.88008   0.00000  -0.00007  -0.00007  -0.00014   1.87994
   A70        1.94405   0.00000  -0.00006   0.00015   0.00007   1.94412
   A71        1.81969  -0.00001   0.00004   0.00030   0.00035   1.82004
   A72        1.98985   0.00000   0.00002  -0.00048  -0.00046   1.98939
   A73        1.92916   0.00000  -0.00005   0.00008   0.00003   1.92919
   A74        1.92421   0.00000   0.00008  -0.00006   0.00002   1.92422
   A75        1.85167   0.00000  -0.00003   0.00004   0.00001   1.85168
   A76        2.01322   0.00000  -0.00002  -0.00002  -0.00004   2.01318
   A77        2.14006  -0.00001  -0.00003  -0.00003  -0.00006   2.14000
   A78        2.12989   0.00001   0.00005   0.00005   0.00010   2.12999
   A79        2.00366   0.00000   0.00007   0.00004   0.00010   2.00376
   A80        1.93122   0.00000  -0.00005   0.00003  -0.00002   1.93120
    D1       -1.35059   0.00000  -0.00006   0.00044   0.00038  -1.35020
    D2        0.87644   0.00001  -0.00005   0.00046   0.00041   0.87686
    D3        2.91630   0.00000  -0.00011   0.00047   0.00037   2.91667
    D4        2.78128   0.00000  -0.00027   0.00042   0.00015   2.78143
    D5       -1.27488   0.00001  -0.00026   0.00044   0.00018  -1.27469
    D6        0.76498   0.00000  -0.00031   0.00045   0.00014   0.76512
    D7        0.69829   0.00000  -0.00011   0.00044   0.00034   0.69863
    D8        2.92532   0.00000  -0.00010   0.00046   0.00037   2.92569
    D9       -1.31801   0.00000  -0.00015   0.00048   0.00032  -1.31768
   D10       -2.25624   0.00000  -0.00189  -0.00023  -0.00213  -2.25836
   D11        0.91434   0.00000  -0.00171  -0.00018  -0.00189   0.91245
   D12       -0.05883  -0.00001  -0.00161  -0.00027  -0.00188  -0.06070
   D13        3.11175   0.00000  -0.00143  -0.00022  -0.00164   3.11011
   D14        1.94629   0.00000  -0.00193  -0.00026  -0.00219   1.94410
   D15       -1.16632   0.00000  -0.00175  -0.00020  -0.00195  -1.16827
   D16       -1.70166   0.00000   0.00302   0.00040   0.00342  -1.69824
   D17        0.32978   0.00000   0.00295   0.00046   0.00342   0.33320
   D18        2.35031   0.00001   0.00237   0.00042   0.00279   2.35310
   D19        2.35855   0.00000   0.00265   0.00038   0.00302   2.36157
   D20       -1.89319   0.00000   0.00259   0.00044   0.00302  -1.89017
   D21        0.12733   0.00000   0.00200   0.00039   0.00239   0.12973
   D22        0.38601   0.00000   0.00296   0.00039   0.00335   0.38936
   D23        2.41745   0.00000   0.00290   0.00045   0.00335   2.42080
   D24       -1.84521   0.00000   0.00232   0.00040   0.00272  -1.84249
   D25       -0.91249   0.00000   0.00011   0.00032   0.00043  -0.91206
   D26       -2.98923   0.00000   0.00011   0.00033   0.00044  -2.98879
   D27        1.20732   0.00000   0.00007   0.00034   0.00041   1.20773
   D28        3.13653   0.00000   0.00009   0.00035   0.00044   3.13697
   D29        1.05979   0.00000   0.00009   0.00036   0.00045   1.06024
   D30       -1.02684   0.00000   0.00005   0.00037   0.00042  -1.02642
   D31        1.06906   0.00000   0.00015   0.00028   0.00043   1.06949
   D32       -1.00768   0.00000   0.00015   0.00029   0.00044  -1.00724
   D33       -3.09431   0.00000   0.00011   0.00029   0.00041  -3.09390
   D34        0.90499   0.00000   0.00063  -0.00011   0.00051   0.90551
   D35       -1.21392   0.00000   0.00052  -0.00007   0.00045  -1.21347
   D36        2.99490   0.00000   0.00050  -0.00011   0.00039   2.99530
   D37       -3.13959   0.00000   0.00060  -0.00007   0.00053  -3.13906
   D38        1.02468   0.00000   0.00050  -0.00003   0.00047   1.02515
   D39       -1.04968   0.00000   0.00048  -0.00007   0.00041  -1.04927
   D40       -1.08603   0.00001   0.00061  -0.00005   0.00056  -1.08547
   D41        3.07824   0.00000   0.00050  -0.00001   0.00050   3.07874
   D42        1.00388   0.00000   0.00049  -0.00005   0.00044   1.00432
   D43       -0.04318   0.00001   0.00038  -0.00001   0.00037  -0.04280
   D44        3.06745   0.00000   0.00019  -0.00007   0.00012   3.06758
   D45        3.11535   0.00000  -0.00028  -0.00001  -0.00028   3.11506
   D46        0.00261   0.00000  -0.00010   0.00005  -0.00005   0.00256
   D47        0.09222   0.00000   0.00067   0.00020   0.00087   0.09309
   D48       -1.63281   0.00000   0.00160  -0.00060   0.00100  -1.63181
   D49       -2.74420   0.00000  -0.00080   0.00065  -0.00014  -2.74434
   D50        1.78304   0.00000  -0.00038   0.00048   0.00010   1.78313
   D51       -0.12132   0.00000  -0.00155  -0.00033  -0.00188  -0.12320
   D52        2.67947   0.00000  -0.00226  -0.00054  -0.00279   2.67668
   D53        1.04222   0.00000  -0.00285  -0.00079  -0.00364   1.03858
   D54       -1.86584   0.00000  -0.00177  -0.00038  -0.00215  -1.86799
   D55       -2.31307   0.00000  -0.00195  -0.00033  -0.00228  -2.31534
   D56        0.48772  -0.00001  -0.00266  -0.00054  -0.00320   0.48453
   D57       -1.14953   0.00000  -0.00325  -0.00079  -0.00405  -1.15357
   D58        2.22560   0.00000  -0.00218  -0.00038  -0.00255   2.22304
   D59        1.96449   0.00000  -0.00188  -0.00037  -0.00225   1.96224
   D60       -1.51791  -0.00001  -0.00259  -0.00058  -0.00317  -1.52108
   D61        3.12803   0.00000  -0.00319  -0.00083  -0.00402   3.12401
   D62        0.21997   0.00000  -0.00211  -0.00042  -0.00253   0.21744
   D63       -0.84035   0.00000  -0.00334   0.00123  -0.00210  -0.84246
   D64       -2.92116   0.00000  -0.00326   0.00088  -0.00238  -2.92355
   D65        1.35081   0.00001  -0.00327   0.00089  -0.00238   1.34843
   D66       -2.50219   0.00000  -0.00229   0.00051  -0.00179  -2.50397
   D67        1.70019   0.00000  -0.00222   0.00015  -0.00207   1.69812
   D68       -0.31102   0.00001  -0.00223   0.00016  -0.00207  -0.31309
   D69        0.30172   0.00000  -0.00083  -0.00007  -0.00090   0.30082
   D70       -1.77909   0.00000  -0.00076  -0.00042  -0.00118  -1.78027
   D71        2.49289   0.00000  -0.00076  -0.00042  -0.00118   2.49171
   D72        2.02986   0.00000  -0.00140   0.00017  -0.00123   2.02864
   D73       -0.05095   0.00000  -0.00132  -0.00019  -0.00151  -0.05246
   D74       -2.06216   0.00000  -0.00133  -0.00018  -0.00151  -2.06367
   D75        2.75225   0.00000  -0.00024  -0.00028  -0.00051   2.75174
   D76        1.61798   0.00000   0.00098   0.00015   0.00114   1.61911
   D77       -0.08331   0.00000   0.00073  -0.00026   0.00047  -0.08284
   D78       -1.75826   0.00000  -0.00012  -0.00026  -0.00038  -1.75864
   D79       -0.93222   0.00000   0.00017   0.00043   0.00059  -0.93163
   D80       -3.00214   0.00000   0.00007   0.00051   0.00059  -3.00156
   D81        1.13250   0.00002   0.00014   0.00057   0.00071   1.13321
   D82       -3.05867  -0.00001   0.00015   0.00039   0.00054  -3.05814
   D83        1.15459  -0.00001   0.00005   0.00048   0.00053   1.15512
   D84       -0.99395   0.00001   0.00012   0.00053   0.00065  -0.99330
   D85        1.14869  -0.00001   0.00012   0.00040   0.00053   1.14921
   D86       -0.92123   0.00000   0.00003   0.00049   0.00052  -0.92072
   D87       -3.06977   0.00001   0.00010   0.00054   0.00064  -3.06913
   D88       -3.10655   0.00000   0.00033   0.00063   0.00095  -3.10559
   D89        1.05830   0.00001   0.00045   0.00066   0.00110   1.05941
   D90       -1.02939   0.00001   0.00040   0.00061   0.00101  -1.02838
   D91       -1.04341  -0.00001   0.00036   0.00054   0.00090  -1.04251
   D92        3.12144   0.00000   0.00048   0.00057   0.00105   3.12249
   D93        1.03375   0.00000   0.00043   0.00052   0.00095   1.03471
   D94        1.14319   0.00000   0.00045   0.00056   0.00101   1.14420
   D95       -0.97514   0.00000   0.00057   0.00058   0.00116  -0.97398
   D96       -3.06284   0.00000   0.00052   0.00054   0.00106  -3.06177
   D97       -0.81343   0.00000   0.00093   0.00018   0.00110  -0.81233
   D98        1.25130   0.00000   0.00103   0.00028   0.00131   1.25260
   D99       -2.94841   0.00000   0.00100   0.00026   0.00126  -2.94716
   D100      -2.89131   0.00000   0.00093   0.00012   0.00105  -2.89026
   D101      -0.82659   0.00000   0.00104   0.00022   0.00125  -0.82533
   D102       1.25689   0.00000   0.00100   0.00020   0.00120   1.25809
   D103       1.24123   0.00000   0.00090   0.00016   0.00106   1.24229
   D104      -2.97723   0.00000   0.00100   0.00026   0.00126  -2.97597
   D105      -0.89376   0.00000   0.00097   0.00025   0.00121  -0.89254
   D106      -3.12395   0.00000  -0.00009   0.00002  -0.00007  -3.12402
   D107       0.02275   0.00000  -0.00006   0.00005   0.00000   0.02274
   D108       1.70342   0.00002   0.00090   0.00050   0.00140   1.70482
   D109      -2.56540   0.00001   0.00088   0.00101   0.00189  -2.56350
   D110      -0.52374   0.00001   0.00086   0.00107   0.00194  -0.52180
   D111      -0.42798   0.00000   0.00082   0.00031   0.00113  -0.42685
   D112       1.58639   0.00000   0.00080   0.00083   0.00162   1.58801
   D113      -2.65513   0.00000   0.00078   0.00089   0.00166  -2.65347
   D114      -2.46540   0.00001   0.00086   0.00042   0.00128  -2.46412
   D115      -0.45103   0.00000   0.00084   0.00094   0.00178  -0.44925
   D116       1.59063   0.00000   0.00082   0.00100   0.00182   1.59245
   D117       1.44316  -0.00001  -0.00014  -0.00068  -0.00082   1.44234
   D118      -1.70350  -0.00001  -0.00018  -0.00072  -0.00090  -1.70440
   D119      -2.72939   0.00000  -0.00013  -0.00060  -0.00073  -2.73013
   D120       0.40713   0.00000  -0.00017  -0.00063  -0.00081   0.40632
   D121      -0.65353   0.00000  -0.00016  -0.00069  -0.00085  -0.65438
   D122       2.48299   0.00000  -0.00019  -0.00072  -0.00092   2.48207
   D123       2.96922  -0.00001  -0.00055   0.00054  -0.00001   2.96921
   D124      -0.16693   0.00000  -0.00051   0.00058   0.00007  -0.16687
         Item               Value     Threshold  Converged?
 Maximum Force            0.000029     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.010461     0.001800     NO 
 RMS     Displacement     0.001959     0.001200     NO 
 Predicted change in Energy=-2.168619D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 06:35:44 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.451307   -1.082770   -0.092762
      2          6           0       -3.865483   -0.852277   -0.668885
      3          6           0       -4.927305   -1.720743   -0.004177
      4          1           0       -4.640261   -2.768106   -0.010781
      5          1           0       -5.859378   -1.627070   -0.552076
      6          1           0       -5.110350   -1.423055    1.021293
      7          6           0       -4.261695    0.621075   -0.670926
      8          1           0       -3.517560    1.256307   -1.143339
      9          1           0       -4.420410    0.986277    0.340310
     10          1           0       -5.191191    0.749503   -1.214832
     11          6           0       -2.192910   -0.425577    1.241817
     12          8           0       -1.218535    0.271869    1.449990
     13          7           0       -1.387651   -0.640059   -1.016336
     14          1           0       -1.043478   -1.431824   -1.535706
     15          1           0       -1.762825    0.002176   -1.699340
     16         29           0        0.086827    0.440298   -0.084184
     17          1           0        2.382689   -2.002460    0.065205
     18          1           0        4.026548   -1.391965    1.786346
     19          1           0        5.274372   -1.181136    0.565806
     20          6           0        4.360390   -1.715810    0.807404
     21          6           0        3.298985   -1.518137   -0.269042
     22          1           0        4.687278   -1.733359   -1.912878
     23          6           0        3.753294   -2.171694   -1.572154
     24          1           0        3.029875   -2.081954   -2.376368
     25          8           0        3.785259    1.161101    1.348399
     26          6           0        2.952590   -0.031705   -0.525724
     27          1           0        4.599528   -2.771376    0.876105
     28          7           0        1.706027    0.082379   -1.305190
     29          6           0        2.716614    0.733136    0.752431
     30          8           0        1.598225    0.935982    1.186048
     31          1           0        3.560300    1.624052    2.160598
     32          1           0        3.918131   -3.231046   -1.408639
     33         17           0       -0.485047    2.643843   -0.947605
     34          1           0       -3.781300   -1.185876   -1.700820
     35          1           0       -2.321038   -2.146348    0.083534
     36          8           0       -3.066615   -0.683938    2.164754
     37          1           0       -2.825859   -0.252875    2.989791
     38          1           0        3.780553    0.439858   -1.044502
     39          1           0        1.741466    0.887081   -1.914185
     40          1           0        1.596356   -0.718126   -1.906417
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544325   0.000000
     3  C    2.558403   1.524315   0.000000
     4  H    2.763802   2.168820   1.086005   0.000000
     5  H    3.481692   2.142327   1.085231   1.755337   0.000000
     6  H    2.903003   2.175359   1.083381   1.759354   1.754467
     7  C    2.552424   1.525698   2.524223   3.473564   2.760593
     8  H    2.777029   2.189129   3.485384   4.328862   3.761325
     9  H    2.888923   2.169494   2.775532   3.777168   3.113931
    10  H    3.481843   2.149712   2.763592   3.758568   2.556134
    11  C    1.509891   2.574948   3.272136   3.611921   4.254953
    12  O    2.394756   3.572069   4.454221   4.804530   5.399228
    13  N    1.476599   2.511057   3.836860   4.014871   4.602832
    14  H    2.045950   3.008482   4.184874   4.128909   4.919202
    15  H    2.057233   2.492609   3.981955   4.336511   4.555481
    16  Cu   2.960056   4.199212   5.460588   5.713545   6.312708
    17  H    4.923240   6.395425   7.315749   7.064970   8.273670
    18  H    6.751981   8.282727   9.137043   8.957511  10.161447
    19  H    7.754321   9.228736  10.231827  10.057379  11.198612
    20  C    6.900018   8.401792   9.323088   9.098817  10.310175
    21  C    5.769443   7.206445   8.233047   8.041190   9.163383
    22  H    7.395640   8.687551   9.802220   9.575576  10.634615
    23  C    6.470813   7.784762   8.832594   8.558349   9.681974
    24  H    6.021344   7.209269   8.311106   8.055916   9.085911
    25  O    6.782820   8.164373   9.275951   9.395500  10.217863
    26  C    5.522163   6.868766   8.075742   8.087301   8.955258
    27  H    7.314667   8.816254   9.624930   9.282255  10.617808
    28  N    4.484527   5.685085   6.996069   7.076449   7.792609
    29  C    5.542497   6.917925   8.063714   8.183202   8.989992
    30  O    4.702066   6.040758   7.145444   7.353324   8.075033
    31  H    6.967347   8.323487   9.376212   9.552755  10.327571
    32  H    6.849551   8.172540   9.082690   8.684145   9.945155
    33  Cl   4.299369   4.871128   6.298677   6.887135   6.876087
    34  H    2.089345   1.087779   2.116130   2.469310   2.415093
    35  H    1.085932   2.150829   2.642246   2.402972   3.632286
    36  O    2.373615   2.948905   3.039967   3.398981   4.008764
    37  H    3.214210   3.850456   3.941390   4.315307   4.861632
    38  H    6.485390   7.763541   9.032014   9.070266   9.871320
    39  H    4.977674   6.001168   7.410897   7.596695   8.120907
    40  H    4.450380   5.601890   6.868909   6.833099   7.632063
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786088   0.000000
     8  H    3.794943   1.086477   0.000000
     9  H    2.597044   1.086812   1.757631   0.000000
    10  H    3.118782   1.084569   1.750144   1.751752   0.000000
    11  C    3.091125   3.005651   3.205058   2.787078   4.050386
    12  O    4.266471   3.725729   3.602776   3.463203   4.807433
    13  N    4.315496   3.157514   2.854619   3.699065   4.054282
    14  H    4.803934   3.913970   3.674382   4.557447   4.697305
    15  H    4.543023   2.772188   2.227348   3.491616   3.542166
    16  Cu   5.630703   4.391650   3.844383   4.559986   5.406611
    17  H    7.575978   7.181411   6.847852   7.435750   8.159378
    18  H    9.168925   8.876119   8.515278   8.893714   9.927722
    19  H   10.397522   9.783356   9.282262   9.936666  10.790091
    20  C    9.477678   9.054659   8.642972   9.199016  10.069752
    21  C    8.508286   7.867759   7.411290   8.138333   8.838541
    22  H   10.232262   9.336484   8.766394   9.768483  10.209605
    23  C    9.265561   8.535328   8.049869   8.968820   9.416203
    24  H    8.845424   7.961275   7.452064   8.503007   8.772243
    25  O    9.269127   8.314011   7.716799   8.269208   9.344315
    26  C    8.327071   7.245213   6.625954   7.493159   8.210135
    27  H    9.804121   9.613704   9.283722   9.786026  10.612576
    28  N    7.358115   6.025462   5.356320   6.407646   6.929996
    29  C    8.122981   7.122872   6.537016   7.153394   8.148851
    30  O    7.113170   6.155176   5.630267   6.077974   7.203830
    31  H    9.260835   8.378968   7.819677   8.210477   9.420561
    32  H    9.522965   9.071527   8.688856   9.506624   9.942941
    33  Cl   6.466038   4.293159   3.340614   4.460194   5.080131
    34  H    3.038508   2.134604   2.518850   3.048430   2.443291
    35  H    3.030315   3.463234   3.809848   3.779767   4.278959
    36  O    2.455739   3.342508   3.861526   2.819748   4.241484
    37  H    3.234688   4.028184   4.454082   3.331342   4.927313
    38  H    9.315907   8.052960   7.344305   8.334991   8.978702
    39  H    7.803919   6.136318   5.328028   6.562111   6.969201
    40  H    7.351757   6.134873   5.534692   6.644866   6.978755
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216213   0.000000
    13  N    2.407010   2.634953   0.000000
    14  H    3.169915   3.442034   1.007518   0.000000
    15  H    3.003057   3.207377   1.009810   1.612635   0.000000
    16  Cu   2.775827   2.021393   2.051869   2.624756   2.494371
    17  H    4.980671   4.478729   4.152268   3.824547   4.931274
    18  H    6.317600   5.512927   6.142796   6.061582   6.900034
    19  H    7.535792   6.711993   6.868660   6.662914   7.486872
    20  C    6.693217   5.957196   6.125622   5.896830   6.835861
    21  C    5.799767   5.154336   4.826389   4.524254   5.475310
    22  H    7.681106   7.085792   6.237296   5.751065   6.682927
    23  C    6.806225   6.310581   5.392973   4.853633   5.930384
    24  H    6.565998   6.183080   4.841827   4.209701   5.269909
    25  O    6.186066   5.083208   5.966167   6.193385   6.435297
    26  C    5.454861   4.625352   4.410044   4.353039   4.859388
    27  H    7.195396   6.590943   6.630999   6.281301   7.403042
    28  N    4.684760   4.022436   3.190016   3.147336   3.492094
    29  C    5.068091   4.023028   4.675382   4.905192   5.158571
    30  O    4.028605   2.906002   4.031111   4.471358   4.527042
    31  H    6.176129   5.017034   6.300899   6.647993   6.772390
    32  H    7.227751   6.843063   5.917638   5.279290   6.543049
    33  Cl   4.139046   3.451482   3.406381   4.155570   3.029228
    34  H    3.429307   4.315135   2.548723   2.753801   2.342160
    35  H    2.078242   2.988392   2.085624   2.182807   2.847174
    36  O    1.296890   2.199967   3.597246   4.283203   4.135438
    37  H    1.867047   2.286883   4.274039   5.004691   4.814877
    38  H    6.454339   5.589418   5.279901   5.197668   5.599055
    39  H    5.211788   4.523026   3.595784   3.643690   3.620672
    40  H    4.935129   4.491010   3.114906   2.759622   3.441774
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.355647   0.000000
    18  H    4.730484   2.457093   0.000000
    19  H    5.473771   3.047459   1.758190   0.000000
    20  C    4.868991   2.131744   1.083815   1.086098   0.000000
    21  C    3.766643   1.088986   2.184008   2.170874   1.524596
    22  H    5.406761   3.048993   3.773245   2.606435   2.739908
    23  C    4.741259   2.141995   3.458637   2.804596   2.497738
    24  H    4.503043   2.527142   4.335623   3.808625   3.469976
    25  O    4.031160   3.690787   2.601569   2.883745   2.983297
    26  C    2.937744   2.134915   2.889526   2.811282   2.568139
    27  H    5.621519   2.482572   1.749177   1.755153   1.084494
    28  N    2.059313   2.585036   4.137161   4.222580   3.839555
    29  C    2.775151   2.840294   2.702029   3.200217   2.949975
    30  O    2.035563   3.241314   3.417081   4.287301   3.847717
    31  H    4.301783   4.350751   3.074704   3.653832   3.691335
    32  H    5.469172   2.457482   3.688076   3.152769   2.720732
    33  Cl   2.434778   5.553181   6.642042   7.077555   6.750177
    34  H    4.496705   6.463776   8.553670   9.335031   8.535756
    35  H    3.537892   4.705962   6.615172   7.671667   6.734302
    36  O    4.033091   5.986778   7.138448   8.507403   7.620207
    37  H    4.291102   6.224406   7.049914   8.505946   7.651482
    38  H    3.816520   3.024961   3.380797   2.729873   2.900460
    39  H    2.507259   3.560702   4.910151   4.786367   4.587031
    40  H    2.634608   2.480953   4.471733   4.455790   4.000010
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.162377   0.000000
    23  C    1.526969   1.086534   0.000000
    24  H    2.197983   1.755940   1.085424   0.000000
    25  O    3.167158   4.452804   4.431498   4.996188   0.000000
    26  C    1.547693   2.798029   2.513105   2.763037   2.372438
    27  H    2.138546   2.977180   2.658891   3.676641   4.043571
    28  N    2.484506   3.543169   3.056700   2.753967   3.539545
    29  C    2.539841   4.131705   3.862180   4.220455   1.296277
    30  O    3.321531   5.125522   4.680774   4.883478   2.204575
    31  H    3.980551   5.397731   5.327136   5.882167   0.961561
    32  H    2.148506   1.757530   1.084498   1.745254   5.187472
    33  Cl   5.665811   6.844311   6.445385   6.060462   5.070076
    34  H    7.231239   8.488906   7.599900   6.903001   8.488748
    35  H    5.666005   7.298816   6.295987   5.889612   7.058750
    36  O    6.865866   8.823334   7.917642   7.729387   7.142743
    37  H    7.052276   9.092592   8.232768   8.150510   6.957038
    38  H    2.160321   2.509800   2.664463   2.949054   2.499237
    39  H    3.304154   3.942654   3.677028   3.269369   3.859615
    40  H    2.493985   3.253389   2.622398   2.033681   4.349323
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.490462   0.000000
    28  N    1.474619   4.612408   0.000000
    29  C    1.508093   3.980233   2.382976   0.000000
    30  O    2.387653   4.779998   2.635626   1.216538   0.000000
    31  H    3.213592   4.695711   4.222176   1.867746   2.296285
    32  H    3.456529   2.428096   3.985335   4.672109   5.429409
    33  Cl   4.376515   7.648752   3.389656   4.097750   3.436464
    34  H    6.932404   8.910253   5.645861   7.205826   6.463403
    35  H    5.714373   6.993787   4.807602   5.840958   5.106556
    36  O    6.625323   8.049084   5.950283   6.119518   5.034157
    37  H    6.767440   8.120769   6.252780   6.057806   4.923352
    38  H    1.084908   3.830335   2.121181   2.108778   3.159754
    39  H    2.058838   5.416506   1.009790   2.843493   3.103926
    40  H    2.053498   4.580099   1.007129   3.229645   3.507052
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.036512   0.000000
    33  Cl   5.202474   7.356279   0.000000
    34  H    8.758158   7.971782   5.108754   0.000000
    35  H    7.288364   6.506180   5.232594   2.497757   0.000000
    36  O    7.017324   8.248852   5.236926   3.963001   2.650661
    37  H    6.707716   8.584701   5.419729   4.877006   3.505198
    38  H    3.423959   3.691485   4.802321   7.762434   6.722376
    39  H    4.522737   4.685340   2.996306   5.902848   5.449450
    40  H    5.087581   3.457339   4.068709   5.401874   4.620141
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961491   0.000000
    38  H    7.644995   7.771749   0.000000
    39  H    6.497960   6.797716   2.261468   0.000000
    40  H    6.190226   6.614023   2.618118   1.611771   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.15D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.440212   -1.092283   -0.113218
      2          6           0       -3.851691   -0.871761   -0.699763
      3          6           0       -4.911648   -1.750161   -0.045208
      4          1           0       -4.616207   -2.795186   -0.051895
      5          1           0       -5.840179   -1.662677   -0.600098
      6          1           0       -5.104979   -1.456262    0.979467
      7          6           0       -4.259627    0.598388   -0.701628
      8          1           0       -3.516961    1.240597   -1.166866
      9          1           0       -4.429058    0.960026    0.309151
     10          1           0       -5.185890    0.720638   -1.252429
     11          6           0       -2.197386   -0.436074    1.224764
     12          8           0       -1.230247    0.268640    1.442010
     13          7           0       -1.373023   -0.639023   -1.027553
     14          1           0       -1.018538   -1.426843   -1.545985
     15          1           0       -1.748026    0.001747   -1.712026
     16         29           0        0.085538    0.450935   -0.081639
     17          1           0        2.399608   -1.973787    0.080141
     18          1           0        4.025198   -1.354110    1.815297
     19          1           0        5.280689   -1.130585    0.604920
     20          6           0        4.369166   -1.673069    0.838258
     21          6           0        3.314563   -1.481423   -0.245936
     22          1           0        4.717185   -1.681858   -1.879444
     23          6           0        3.784126   -2.128389   -1.546927
     24          1           0        3.066248   -2.042596   -2.356517
     25          8           0        3.766923    1.197936    1.381115
     26          6           0        2.958303    0.002779   -0.502019
     27          1           0        4.616187   -2.726849    0.906484
     28          7           0        1.716927    0.108692   -1.290859
     29          6           0        2.706364    0.762821    0.775951
     30          8           0        1.583075    0.955769    1.201343
     31          1           0        3.532008    1.657241    2.192566
     32          1           0        3.956148   -3.186762   -1.384472
     33         17           0       -0.497225    2.651802   -0.944608
     34          1           0       -3.756879   -1.202343   -1.731747
     35          1           0       -2.302821   -2.155185    0.061740
     36          8           0       -3.076102   -0.703476    2.140340
     37          1           0       -2.845176   -0.272376    2.968163
     38          1           0        3.786458    0.482096   -1.013332
     39          1           0        1.750642    0.915026   -1.897788
     40          1           0        1.618298   -0.691299   -1.894677
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5518789      0.1842714      0.1716795
 Leave Link  202 at Thu Jul 22 06:35:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2163.6030485432 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2740
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.78D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       5.55%
 GePol: Cavity surface area                          =    372.061 Ang**2
 GePol: Cavity volume                                =    402.333 Ang**3
 Leave Link  301 at Thu Jul 22 06:35:44 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.21D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 06:35:46 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 06:35:46 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2290.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000095    0.000016   -0.000024 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Thu Jul 22 06:35:47 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22522800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2737.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   2094   1074.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2737.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.30D-10 for   2297   2292.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    305.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.42D-15 for   2136    161.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    670.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.84D-16 for   2717    164.
 E= -2905.10123410430    
 DIIS: error= 6.15D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10123410430     IErMin= 1 ErrMin= 6.15D-05
 ErrMax= 6.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 3.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=9.02D-05 MaxDP=2.12D-02              OVMax= 4.89D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.01D-05    CP:  1.00D+00
 E= -2905.10124473087     Delta-E=       -0.000010626573 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10124473087     IErMin= 2 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-07 BMatP= 3.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.873D-01 0.109D+01
 Coeff:     -0.873D-01 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.99D-06 MaxDP=8.38D-04 DE=-1.06D-05 OVMax= 1.28D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.12D-06    CP:  1.00D+00  1.05D+00
 E= -2905.10124501444     Delta-E=       -0.000000283565 Rises=F Damp=F
 DIIS: error= 9.37D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10124501444     IErMin= 3 ErrMin= 9.37D-06
 ErrMax= 9.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-07 BMatP= 9.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.651D-01 0.571D+00 0.494D+00
 Coeff:     -0.651D-01 0.571D+00 0.494D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=5.51D-04 DE=-2.84D-07 OVMax= 6.72D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.86D-06    CP:  1.00D+00  1.05D+00  1.03D+00
 E= -2905.10124514140     Delta-E=       -0.000000126969 Rises=F Damp=F
 DIIS: error= 3.53D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10124514140     IErMin= 4 ErrMin= 3.53D-06
 ErrMax= 3.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-08 BMatP= 8.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-01 0.516D-01 0.180D+00 0.780D+00
 Coeff:     -0.118D-01 0.516D-01 0.180D+00 0.780D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.30D-07 MaxDP=9.43D-05 DE=-1.27D-07 OVMax= 3.63D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.17D-07    CP:  1.00D+00  1.05D+00  1.11D+00  1.05D+00
 E= -2905.10124515241     Delta-E=       -0.000000011005 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10124515241     IErMin= 5 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 4.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-02-0.549D-01 0.333D-01 0.445D+00 0.574D+00
 Coeff:      0.277D-02-0.549D-01 0.333D-01 0.445D+00 0.574D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.14D-07 MaxDP=7.57D-05 DE=-1.10D-08 OVMax= 2.92D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  1.00D+00  1.05D+00  1.13D+00  1.07D+00  8.81D-01
 E= -2905.10124515828     Delta-E=       -0.000000005874 Rises=F Damp=F
 DIIS: error= 2.53D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10124515828     IErMin= 6 ErrMin= 2.53D-06
 ErrMax= 2.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 1.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-02-0.194D-01-0.737D-02 0.503D-01 0.170D+00 0.805D+00
 Coeff:      0.172D-02-0.194D-01-0.737D-02 0.503D-01 0.170D+00 0.805D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=3.53D-05 DE=-5.87D-09 OVMax= 3.37D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  1.00D+00  1.05D+00  1.15D+00  1.11D+00  9.82D-01
                    CP:  1.12D+00
 E= -2905.10124516322     Delta-E=       -0.000000004932 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10124516322     IErMin= 7 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 3.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-02 0.347D-01-0.312D-01-0.331D+00-0.393D+00 0.331D+00
 Coeff-Com:  0.139D+01
 Coeff:     -0.134D-02 0.347D-01-0.312D-01-0.331D+00-0.393D+00 0.331D+00
 Coeff:      0.139D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.14D-07 MaxDP=4.97D-05 DE=-4.93D-09 OVMax= 7.78D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.33D-07    CP:  1.00D+00  1.05D+00  1.17D+00  1.16D+00  1.15D+00
                    CP:  1.72D+00  2.27D+00
 E= -2905.10124517259     Delta-E=       -0.000000009377 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10124517259     IErMin= 8 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 3.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-02 0.469D-01-0.371D-02-0.221D+00-0.435D+00-0.103D+01
 Coeff-Com:  0.560D+00 0.208D+01
 Coeff:     -0.326D-02 0.469D-01-0.371D-02-0.221D+00-0.435D+00-0.103D+01
 Coeff:      0.560D+00 0.208D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.52D-07 MaxDP=1.07D-04 DE=-9.38D-09 OVMax= 1.81D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.20D-07    CP:  1.00D+00  1.05D+00  1.21D+00  1.26D+00  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10124518767     Delta-E=       -0.000000015073 Rises=F Damp=F
 DIIS: error= 9.38D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10124518767     IErMin= 9 ErrMin= 9.38D-07
 ErrMax= 9.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 2.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-03-0.491D-02 0.188D-01 0.124D+00 0.102D+00-0.609D+00
 Coeff-Com: -0.648D+00 0.715D+00 0.130D+01
 Coeff:     -0.338D-03-0.491D-02 0.188D-01 0.124D+00 0.102D+00-0.609D+00
 Coeff:     -0.648D+00 0.715D+00 0.130D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.21D-07 MaxDP=9.75D-05 DE=-1.51D-08 OVMax= 1.43D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.00D-07    CP:  1.00D+00  1.05D+00  1.24D+00  1.34D+00  1.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2905.10124519259     Delta-E=       -0.000000004919 Rises=F Damp=F
 DIIS: error= 4.18D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10124519259     IErMin=10 ErrMin= 4.18D-07
 ErrMax= 4.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 7.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-03-0.108D-01 0.652D-02 0.777D-01 0.118D+00 0.210D-01
 Coeff-Com: -0.290D+00-0.216D+00 0.387D+00 0.907D+00
 Coeff:      0.540D-03-0.108D-01 0.652D-02 0.777D-01 0.118D+00 0.210D-01
 Coeff:     -0.290D+00-0.216D+00 0.387D+00 0.907D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.73D-05 DE=-4.92D-09 OVMax= 3.68D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.22D-08    CP:  1.00D+00  1.05D+00  1.25D+00  1.35D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  1.25D+00
 E= -2905.10124519296     Delta-E=       -0.000000000376 Rises=F Damp=F
 DIIS: error= 3.51D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10124519296     IErMin=11 ErrMin= 3.51D-07
 ErrMax= 3.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 1.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-03-0.556D-03-0.179D-02-0.913D-02 0.277D-03 0.866D-01
 Coeff-Com:  0.613D-01-0.125D+00-0.149D+00 0.117D+00 0.102D+01
 Coeff:      0.108D-03-0.556D-03-0.179D-02-0.913D-02 0.277D-03 0.866D-01
 Coeff:      0.613D-01-0.125D+00-0.149D+00 0.117D+00 0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.93D-08 MaxDP=7.58D-06 DE=-3.76D-10 OVMax= 1.04D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.00D+00  1.05D+00  1.26D+00  1.36D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.31D+00
                    CP:  1.25D+00
 E= -2905.10124519305     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 3.15D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10124519305     IErMin=12 ErrMin= 3.15D-07
 ErrMax= 3.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 6.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-03 0.654D-02-0.458D-02-0.498D-01-0.696D-01 0.130D-01
 Coeff-Com:  0.191D+00 0.976D-01-0.281D+00-0.504D+00 0.265D+00 0.134D+01
 Coeff:     -0.308D-03 0.654D-02-0.458D-02-0.498D-01-0.696D-01 0.130D-01
 Coeff:      0.191D+00 0.976D-01-0.281D+00-0.504D+00 0.265D+00 0.134D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.90D-08 MaxDP=5.67D-06 DE=-9.28D-11 OVMax= 1.19D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.00D+00  1.05D+00  1.26D+00  1.36D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  1.37D+00
                    CP:  1.67D+00  2.15D+00
 E= -2905.10124519324     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 2.65D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10124519324     IErMin=13 ErrMin= 2.65D-07
 ErrMax= 2.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 5.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-03 0.588D-03 0.229D-02 0.166D-01 0.623D-02-0.119D+00
 Coeff-Com: -0.118D+00 0.184D+00 0.230D+00-0.131D+00-0.159D+01-0.115D+00
 Coeff-Com:  0.263D+01
 Coeff:     -0.149D-03 0.588D-03 0.229D-02 0.166D-01 0.623D-02-0.119D+00
 Coeff:     -0.118D+00 0.184D+00 0.230D+00-0.131D+00-0.159D+01-0.115D+00
 Coeff:      0.263D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.38D-05 DE=-1.86D-10 OVMax= 2.85D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.69D-08    CP:  1.00D+00  1.04D+00  1.27D+00  1.38D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.55D+00  1.52D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00
 E= -2905.10124519355     Delta-E=       -0.000000000314 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10124519355     IErMin=14 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.377D-02 0.388D-02 0.400D-01 0.469D-01-0.674D-01
 Coeff-Com: -0.190D+00 0.385D-01 0.302D+00 0.261D+00-0.103D+01-0.899D+00
 Coeff-Com:  0.143D+01 0.107D+01
 Coeff:      0.110D-03-0.377D-02 0.388D-02 0.400D-01 0.469D-01-0.674D-01
 Coeff:     -0.190D+00 0.385D-01 0.302D+00 0.261D+00-0.103D+01-0.899D+00
 Coeff:      0.143D+01 0.107D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.46D-08 MaxDP=1.02D-05 DE=-3.14D-10 OVMax= 1.89D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.84D-08    CP:  1.00D+00  1.04D+00  1.28D+00  1.40D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.66D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00
 E= -2905.10124519367     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 4.52D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10124519367     IErMin=15 ErrMin= 4.52D-08
 ErrMax= 4.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.210D-02 0.115D-02 0.150D-01 0.218D-01 0.788D-02
 Coeff-Com: -0.612D-01-0.416D-01 0.783D-01 0.179D+00-0.137D-01-0.426D+00
 Coeff-Com: -0.104D+00 0.524D+00 0.821D+00
 Coeff:      0.104D-03-0.210D-02 0.115D-02 0.150D-01 0.218D-01 0.788D-02
 Coeff:     -0.612D-01-0.416D-01 0.783D-01 0.179D+00-0.137D-01-0.426D+00
 Coeff:     -0.104D+00 0.524D+00 0.821D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.02D-08 MaxDP=4.06D-06 DE=-1.12D-10 OVMax= 6.56D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.91D-09    CP:  1.00D+00  1.04D+00  1.28D+00  1.40D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.32D+00
 E= -2905.10124519365     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 9.84D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2905.10124519367     IErMin=16 ErrMin= 9.84D-09
 ErrMax= 9.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-13 BMatP= 3.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-05 0.220D-03-0.566D-03-0.405D-02-0.404D-02 0.183D-01
 Coeff-Com:  0.207D-01-0.192D-01-0.416D-01-0.592D-02 0.206D+00 0.639D-01
 Coeff-Com: -0.310D+00-0.812D-01 0.221D+00 0.936D+00
 Coeff:      0.480D-05 0.220D-03-0.566D-03-0.405D-02-0.404D-02 0.183D-01
 Coeff:      0.207D-01-0.192D-01-0.416D-01-0.592D-02 0.206D+00 0.639D-01
 Coeff:     -0.310D+00-0.812D-01 0.221D+00 0.936D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.15D-09 MaxDP=1.58D-06 DE= 1.46D-11 OVMax= 1.49D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.70D-09    CP:  1.00D+00  1.04D+00  1.28D+00  1.40D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.40D+00
                    CP:  1.35D+00
 E= -2905.10124519355     Delta-E=        0.000000000098 Rises=F Damp=F
 DIIS: error= 5.19D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2905.10124519367     IErMin=17 ErrMin= 5.19D-09
 ErrMax= 5.19D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 5.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-04 0.514D-03-0.485D-03-0.443D-02-0.610D-02 0.582D-02
 Coeff-Com:  0.184D-01 0.231D-02-0.306D-01-0.379D-01 0.740D-01 0.106D+00
 Coeff-Com: -0.852D-01-0.131D+00-0.856D-01 0.320D+00 0.855D+00
 Coeff:     -0.199D-04 0.514D-03-0.485D-03-0.443D-02-0.610D-02 0.582D-02
 Coeff:      0.184D-01 0.231D-02-0.306D-01-0.379D-01 0.740D-01 0.106D+00
 Coeff:     -0.852D-01-0.131D+00-0.856D-01 0.320D+00 0.855D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.57D-09 MaxDP=3.06D-07 DE= 9.82D-11 OVMax= 3.68D-07

 Error on total polarization charges =  0.01699
 SCF Done:  E(UBHandHLYP) =  -2905.10124519     A.U. after   17 cycles
            NFock= 17  Conv=0.26D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900689589291D+03 PE=-1.120107383526D+04 EE= 3.231679952235D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 06:43:56 2021, MaxMem=  4294967296 cpu:      7773.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10068815D+03


 **** Warning!!: The largest beta MO coefficient is  0.10092550D+03

 Leave Link  801 at Thu Jul 22 06:43:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 06:43:58 2021, MaxMem=  4294967296 cpu:        22.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 06:43:58 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 06:58:30 2021, MaxMem=  4294967296 cpu:     13896.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 1.46D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.32D+01 6.43D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 8.03D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.68D-03 4.32D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.80D-05 6.24D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.12D-07 5.13D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.64D-09 4.99D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.90D-11 3.02D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.38D-13 2.08D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.84D-15 4.25D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.51D-16 1.63D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 08:24:45 2021, MaxMem=  4294967296 cpu:     82437.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Thu Jul 22 08:25:07 2021, MaxMem=  4294967296 cpu:       325.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 08:25:07 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 08:35:06 2021, MaxMem=  4294967296 cpu:      9504.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.27552138D+00-4.62793876D+00 6.97767592D-02
 Polarizability= 2.38741732D+02 3.38419440D+00 2.08130387D+02
                 3.10340355D-01 3.40411196D+00 2.04175211D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000187    0.000004629    0.000002495
      2        6          -0.000000012    0.000002018    0.000002197
      3        6          -0.000001202    0.000005901    0.000006160
      4        1          -0.000001918    0.000005321    0.000009123
      5        1          -0.000001360    0.000004904    0.000005549
      6        1          -0.000000430    0.000009350    0.000004731
      7        6           0.000001538    0.000003986   -0.000000967
      8        1           0.000001391    0.000000378   -0.000008299
      9        1           0.000002032    0.000005107   -0.000003642
     10        1           0.000001045    0.000002510   -0.000002065
     11        6           0.000001699    0.000008967   -0.000001713
     12        8           0.000000303    0.000005406   -0.000001461
     13        7          -0.000000340   -0.000003173    0.000005661
     14        1          -0.000002622    0.000000686   -0.000000497
     15        1          -0.000000613   -0.000002217    0.000000443
     16       29          -0.000001207   -0.000000008   -0.000011016
     17        1           0.000002828   -0.000006064    0.000004417
     18        1          -0.000000407    0.000001794    0.000001888
     19        1          -0.000002106   -0.000004868   -0.000001391
     20        6           0.000000226   -0.000001062    0.000001102
     21        6          -0.000000475   -0.000006055    0.000000141
     22        1          -0.000000752   -0.000009157    0.000004304
     23        6           0.000000707   -0.000009160   -0.000000216
     24        1          -0.000008261   -0.000006378    0.000012329
     25        8           0.000002896   -0.000000353   -0.000007494
     26        6          -0.000000731   -0.000003504   -0.000000766
     27        1          -0.000001788   -0.000001799    0.000005807
     28        7           0.000003078   -0.000007348   -0.000004422
     29        6          -0.000000143   -0.000000486   -0.000004673
     30        8           0.000002015    0.000003265   -0.000001166
     31        1           0.000002844    0.000003890   -0.000007644
     32        1          -0.000002451   -0.000008673    0.000005930
     33       17           0.000003465   -0.000001023   -0.000008897
     34        1          -0.000001134   -0.000000529    0.000002563
     35        1          -0.000002777    0.000003087    0.000006451
     36        8           0.000000893    0.000012237    0.000000837
     37        1           0.000002088    0.000013735    0.000000130
     38        1           0.000001566   -0.000006375   -0.000005963
     39        1           0.000000461   -0.000007301   -0.000006701
     40        1          -0.000000158   -0.000011642   -0.000003264
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013735 RMS     0.000004732
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 08:35:07 2021, MaxMem=  4294967296 cpu:        11.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000015717 RMS     0.000002252
 Search for a local minimum.
 Step number   6 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22521D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.01D-07 DEPred=-2.17D-07 R=-9.26D-01
 Trust test=-9.26D-01 RLast= 1.78D-02 DXMaxT set to 1.06D-01
 ITU= -1 -1  1 -1  1  0
     Eigenvalues ---    0.00009   0.00140   0.00198   0.00230   0.00264
     Eigenvalues ---    0.00299   0.00313   0.00340   0.00367   0.00403
     Eigenvalues ---    0.00500   0.00700   0.00855   0.01169   0.01356
     Eigenvalues ---    0.01615   0.01789   0.02032   0.02064   0.02883
     Eigenvalues ---    0.03186   0.03330   0.03572   0.03583   0.03841
     Eigenvalues ---    0.03893   0.04200   0.04331   0.04429   0.04570
     Eigenvalues ---    0.04599   0.04645   0.04728   0.04734   0.04785
     Eigenvalues ---    0.04845   0.04863   0.04880   0.04907   0.04962
     Eigenvalues ---    0.05049   0.05170   0.05226   0.05317   0.05433
     Eigenvalues ---    0.05454   0.05751   0.05909   0.06439   0.07580
     Eigenvalues ---    0.08174   0.09194   0.09695   0.12666   0.12732
     Eigenvalues ---    0.12909   0.13070   0.13168   0.13396   0.13859
     Eigenvalues ---    0.14412   0.14588   0.15227   0.15370   0.15727
     Eigenvalues ---    0.15834   0.16095   0.16160   0.17000   0.17623
     Eigenvalues ---    0.19090   0.19499   0.19636   0.20211   0.21379
     Eigenvalues ---    0.22379   0.24200   0.24933   0.27512   0.27804
     Eigenvalues ---    0.30168   0.30515   0.31324   0.31606   0.31823
     Eigenvalues ---    0.32261   0.33687   0.34292   0.34975   0.35009
     Eigenvalues ---    0.35019   0.35091   0.35187   0.35283   0.35319
     Eigenvalues ---    0.35389   0.35666   0.35701   0.36037   0.36123
     Eigenvalues ---    0.36213   0.36247   0.36487   0.37043   0.46898
     Eigenvalues ---    0.46935   0.47725   0.47941   0.49933   0.50399
     Eigenvalues ---    0.54981   0.55055   0.80076   0.81446
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-3.90133479D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -1.26D-05 SmlDif=  1.00D-05
 RMS Error=  0.3218316560D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.06952   -0.11580    0.06538   -0.00166   -0.01744
 Iteration  1 RMS(Cart)=  0.00158447 RMS(Int)=  0.00000280
 Iteration  2 RMS(Cart)=  0.00000305 RMS(Int)=  0.00000244
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000244
 ITry= 1 IFail=0 DXMaxC= 9.22D-03 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91835   0.00000  -0.00004  -0.00001  -0.00005   2.91830
    R2        2.85328   0.00000   0.00001   0.00001   0.00002   2.85330
    R3        2.79037   0.00000  -0.00003  -0.00001  -0.00004   2.79033
    R4        2.05211   0.00000   0.00001   0.00000   0.00001   2.05213
    R5        2.88054   0.00000   0.00002   0.00001   0.00002   2.88056
    R6        2.88315   0.00000   0.00000   0.00000   0.00000   2.88315
    R7        2.05561   0.00000   0.00000   0.00000   0.00000   2.05561
    R8        2.05225   0.00000   0.00000   0.00000   0.00001   2.05226
    R9        2.05079   0.00000   0.00000   0.00000   0.00000   2.05079
   R10        2.04729   0.00000   0.00000   0.00000   0.00000   2.04729
   R11        2.05314   0.00000   0.00001   0.00000   0.00001   2.05316
   R12        2.05378   0.00000  -0.00001   0.00000  -0.00001   2.05376
   R13        2.04954   0.00000   0.00000   0.00000   0.00000   2.04954
   R14        2.29831   0.00000   0.00001  -0.00002  -0.00001   2.29830
   R15        2.45077   0.00000   0.00001   0.00000   0.00000   2.45077
   R16        3.81988   0.00000   0.00024   0.00006   0.00030   3.82018
   R17        1.90393   0.00000   0.00001  -0.00001   0.00000   1.90393
   R18        1.90826   0.00000   0.00001   0.00001   0.00002   1.90828
   R19        3.87747   0.00000  -0.00024  -0.00012  -0.00036   3.87711
   R20        3.89154   0.00000   0.00004   0.00002   0.00006   3.89160
   R21        3.84666   0.00000  -0.00055  -0.00003  -0.00058   3.84608
   R22        4.60106   0.00000   0.00033  -0.00002   0.00031   4.60137
   R23        2.05788   0.00000   0.00001   0.00000   0.00002   2.05790
   R24        2.04811   0.00000   0.00000  -0.00001   0.00000   2.04811
   R25        2.05243   0.00000  -0.00001   0.00001   0.00000   2.05242
   R26        2.88107   0.00000  -0.00001   0.00001  -0.00001   2.88106
   R27        2.04940   0.00000   0.00000   0.00000   0.00000   2.04940
   R28        2.88555  -0.00001   0.00000  -0.00001  -0.00001   2.88555
   R29        2.92472   0.00000   0.00001   0.00000   0.00002   2.92474
   R30        2.05325   0.00000   0.00000   0.00000   0.00000   2.05325
   R31        2.05115   0.00000   0.00000  -0.00001  -0.00001   2.05115
   R32        2.04940   0.00000   0.00000   0.00000   0.00000   2.04940
   R33        2.44961   0.00000  -0.00001   0.00000  -0.00002   2.44959
   R34        1.81709   0.00000   0.00000   0.00000   0.00000   1.81709
   R35        2.78663   0.00000   0.00000   0.00002   0.00002   2.78664
   R36        2.84988   0.00000  -0.00002   0.00002   0.00000   2.84988
   R37        2.05018   0.00000   0.00000   0.00000   0.00000   2.05018
   R38        1.90823   0.00000  -0.00001   0.00000  -0.00001   1.90821
   R39        1.90320   0.00001  -0.00002   0.00001  -0.00001   1.90319
   R40        2.29892   0.00000   0.00005  -0.00003   0.00002   2.29894
   R41        1.81695   0.00000   0.00000   0.00000   0.00000   1.81696
    A1        2.00589   0.00000   0.00020   0.00002   0.00022   2.00611
    A2        1.96227   0.00000   0.00008   0.00001   0.00009   1.96235
    A3        1.89293   0.00000  -0.00001  -0.00001  -0.00001   1.89292
    A4        1.87452   0.00000  -0.00005   0.00000  -0.00005   1.87447
    A5        1.83617   0.00000  -0.00013   0.00000  -0.00012   1.83605
    A6        1.88470   0.00000  -0.00014  -0.00002  -0.00016   1.88455
    A7        1.97161   0.00000  -0.00002   0.00000  -0.00002   1.97160
    A8        1.96323   0.00000   0.00003   0.00000   0.00002   1.96325
    A9        1.81035   0.00000   0.00002  -0.00001   0.00001   1.81036
   A10        1.94967   0.00000   0.00001   0.00001   0.00001   1.94969
   A11        1.86802   0.00000   0.00001  -0.00001   0.00000   1.86802
   A12        1.89124   0.00000  -0.00005   0.00001  -0.00003   1.89120
   A13        1.94196   0.00000  -0.00001   0.00001   0.00000   1.94196
   A14        1.90598   0.00000   0.00002   0.00000   0.00002   1.90600
   A15        1.95401   0.00000   0.00000   0.00000   0.00000   1.95401
   A16        1.88303   0.00000  -0.00001  -0.00001  -0.00001   1.88302
   A17        1.89169   0.00000  -0.00001   0.00000  -0.00001   1.89168
   A18        1.88499   0.00000   0.00001   0.00000   0.00001   1.88500
   A19        1.96853   0.00000   0.00000  -0.00001  -0.00001   1.96852
   A20        1.94033   0.00000   0.00002  -0.00001   0.00002   1.94035
   A21        1.91514   0.00000  -0.00001   0.00001   0.00000   1.91514
   A22        1.88402   0.00000   0.00003   0.00000   0.00003   1.88406
   A23        1.87516   0.00000  -0.00006   0.00000  -0.00006   1.87510
   A24        1.87725   0.00000   0.00001   0.00000   0.00002   1.87726
   A25        2.13886   0.00000  -0.00005   0.00000  -0.00005   2.13881
   A26        2.01199   0.00000   0.00005   0.00000   0.00005   2.01204
   A27        2.13195   0.00000  -0.00001   0.00001   0.00000   2.13195
   A28        2.02110   0.00000  -0.00007  -0.00005  -0.00012   2.02098
   A29        1.91016   0.00000  -0.00003   0.00004   0.00001   1.91017
   A30        1.92421   0.00000  -0.00004   0.00002  -0.00001   1.92420
   A31        1.97290   0.00000   0.00002  -0.00001   0.00001   1.97290
   A32        1.85256   0.00000  -0.00001   0.00000  -0.00001   1.85255
   A33        1.98502   0.00000   0.00039   0.00006   0.00045   1.98547
   A34        1.81253   0.00000  -0.00037  -0.00012  -0.00048   1.81204
   A35        1.40693   0.00000  -0.00005   0.00001  -0.00004   1.40690
   A36        2.80319   0.00000  -0.00039  -0.00028  -0.00068   2.80251
   A37        1.59696   0.00000   0.00020  -0.00011   0.00012   1.59708
   A38        1.76489   0.00000   0.00005   0.00018   0.00023   1.76512
   A39        1.77639   0.00000  -0.00015   0.00017   0.00001   1.77641
   A40        2.80920   0.00000   0.00112   0.00038   0.00149   2.81069
   A41        1.71796   0.00000  -0.00077  -0.00029  -0.00106   1.71690
   A42        1.39845   0.00000   0.00018  -0.00001   0.00017   1.39862
   A43        1.70290   0.00000   0.00046   0.00008   0.00055   1.70344
   A44        1.74701   0.00000  -0.00038  -0.00013  -0.00051   1.74650
   A45        1.88919   0.00000   0.00000   0.00000   0.00000   1.88919
   A46        1.96552   0.00000   0.00001   0.00000   0.00001   1.96553
   A47        1.87710   0.00000  -0.00001   0.00001   0.00000   1.87710
   A48        1.94440   0.00000   0.00001  -0.00001   0.00000   1.94440
   A49        1.88356   0.00000   0.00000   0.00000   0.00000   1.88356
   A50        1.90121   0.00000  -0.00001   0.00000  -0.00001   1.90120
   A51        1.88747   0.00000   0.00001   0.00000   0.00001   1.88748
   A52        1.89856   0.00000   0.00003   0.00000   0.00003   1.89859
   A53        1.86474   0.00001  -0.00008   0.00005  -0.00003   1.86470
   A54        1.91763   0.00001   0.00001  -0.00002   0.00000   1.91762
   A55        1.97952   0.00000   0.00011  -0.00005   0.00007   1.97958
   A56        1.91359  -0.00001  -0.00009   0.00002  -0.00007   1.91353
   A57        1.92911   0.00000  -0.00003   0.00000  -0.00003   1.92908
   A58        1.98081  -0.00002  -0.00006   0.00000  -0.00005   1.98075
   A59        1.91201   0.00001   0.00005  -0.00002   0.00003   1.91204
   A60        1.88306   0.00001   0.00000   0.00001   0.00001   1.88307
   A61        1.88672   0.00000   0.00002  -0.00001   0.00001   1.88673
   A62        1.86897   0.00000   0.00003   0.00000   0.00004   1.86901
   A63        1.93309   0.00000   0.00001  -0.00001   0.00000   1.93310
   A64        1.92962   0.00000  -0.00009   0.00005  -0.00004   1.92957
   A65        1.96226   0.00000   0.00006  -0.00004   0.00003   1.96229
   A66        1.90281   0.00000   0.00002  -0.00001   0.00001   1.90282
   A67        1.85093   0.00000   0.00010   0.00000   0.00010   1.85103
   A68        1.93773   0.00000  -0.00003   0.00000  -0.00003   1.93769
   A69        1.87994   0.00000  -0.00006   0.00001  -0.00005   1.87989
   A70        1.94412   0.00000   0.00001   0.00000   0.00001   1.94413
   A71        1.82004   0.00000   0.00021   0.00008   0.00030   1.82034
   A72        1.98939   0.00000  -0.00027  -0.00010  -0.00036   1.98903
   A73        1.92919   0.00000   0.00003   0.00001   0.00004   1.92923
   A74        1.92422   0.00000   0.00000  -0.00002  -0.00002   1.92420
   A75        1.85168   0.00000   0.00003   0.00004   0.00006   1.85174
   A76        2.01318   0.00000  -0.00002   0.00002   0.00000   2.01319
   A77        2.14000   0.00000  -0.00003  -0.00001  -0.00004   2.13996
   A78        2.12999   0.00000   0.00005  -0.00001   0.00004   2.13003
   A79        2.00376   0.00000   0.00004   0.00003   0.00007   2.00383
   A80        1.93120   0.00000  -0.00003   0.00001  -0.00002   1.93118
    D1       -1.35020   0.00000   0.00002   0.00006   0.00008  -1.35012
    D2        0.87686   0.00000   0.00004   0.00006   0.00011   0.87696
    D3        2.91667   0.00000   0.00001   0.00007   0.00008   2.91676
    D4        2.78143   0.00000  -0.00014   0.00004  -0.00010   2.78134
    D5       -1.27469   0.00000  -0.00012   0.00005  -0.00007  -1.27477
    D6        0.76512   0.00000  -0.00015   0.00006  -0.00010   0.76503
    D7        0.69863   0.00000  -0.00002   0.00007   0.00005   0.69868
    D8        2.92569   0.00000   0.00000   0.00007   0.00008   2.92576
    D9       -1.31768   0.00000  -0.00003   0.00008   0.00005  -1.31763
   D10       -2.25836   0.00000  -0.00142  -0.00015  -0.00157  -2.25994
   D11        0.91245   0.00000  -0.00128  -0.00015  -0.00143   0.91102
   D12       -0.06070   0.00000  -0.00121  -0.00013  -0.00134  -0.06205
   D13        3.11011   0.00000  -0.00107  -0.00013  -0.00120   3.10891
   D14        1.94410   0.00000  -0.00144  -0.00016  -0.00160   1.94250
   D15       -1.16827   0.00000  -0.00130  -0.00015  -0.00145  -1.16973
   D16       -1.69824   0.00000   0.00226   0.00049   0.00275  -1.69549
   D17        0.33320   0.00000   0.00222   0.00052   0.00274   0.33594
   D18        2.35310   0.00000   0.00175   0.00039   0.00213   2.35523
   D19        2.36157   0.00000   0.00198   0.00046   0.00244   2.36402
   D20       -1.89017   0.00000   0.00194   0.00050   0.00243  -1.88774
   D21        0.12973   0.00000   0.00146   0.00036   0.00182   0.13155
   D22        0.38936   0.00000   0.00221   0.00047   0.00268   0.39204
   D23        2.42080   0.00000   0.00217   0.00050   0.00267   2.42348
   D24       -1.84249   0.00000   0.00170   0.00037   0.00207  -1.84042
   D25       -0.91206   0.00000   0.00013   0.00006   0.00019  -0.91187
   D26       -2.98879   0.00000   0.00013   0.00007   0.00020  -2.98860
   D27        1.20773   0.00000   0.00011   0.00007   0.00017   1.20791
   D28        3.13697   0.00000   0.00010   0.00006   0.00016   3.13713
   D29        1.06024   0.00000   0.00010   0.00006   0.00016   1.06040
   D30       -1.02642   0.00000   0.00008   0.00006   0.00014  -1.02627
   D31        1.06949   0.00000   0.00014   0.00005   0.00019   1.06968
   D32       -1.00724   0.00000   0.00015   0.00005   0.00020  -1.00705
   D33       -3.09390   0.00000   0.00013   0.00005   0.00018  -3.09372
   D34        0.90551   0.00000   0.00032  -0.00008   0.00024   0.90575
   D35       -1.21347   0.00000   0.00026  -0.00007   0.00019  -1.21328
   D36        2.99530   0.00000   0.00024  -0.00008   0.00016   2.99545
   D37       -3.13906   0.00000   0.00033  -0.00008   0.00025  -3.13880
   D38        1.02515   0.00000   0.00026  -0.00007   0.00020   1.02535
   D39       -1.04927   0.00000   0.00024  -0.00007   0.00017  -1.04910
   D40       -1.08547   0.00000   0.00031  -0.00008   0.00024  -1.08523
   D41        3.07874   0.00000   0.00025  -0.00007   0.00019   3.07892
   D42        1.00432   0.00000   0.00023  -0.00008   0.00015   1.00447
   D43       -0.04280   0.00000   0.00032  -0.00017   0.00016  -0.04265
   D44        3.06758   0.00000   0.00018  -0.00017   0.00000   3.06758
   D45        3.11506   0.00000  -0.00019  -0.00001  -0.00020   3.11486
   D46        0.00256   0.00000  -0.00005  -0.00001  -0.00006   0.00251
   D47        0.09309   0.00000   0.00046   0.00029   0.00075   0.09384
   D48       -1.63181   0.00000   0.00117  -0.00016   0.00100  -1.63080
   D49       -2.74434   0.00000  -0.00069  -0.00017  -0.00086  -2.74520
   D50        1.78313   0.00000  -0.00035  -0.00003  -0.00038   1.78276
   D51       -0.12320   0.00000  -0.00112  -0.00036  -0.00147  -0.12467
   D52        2.67668   0.00000  -0.00154  -0.00063  -0.00217   2.67451
   D53        1.03858   0.00000  -0.00209  -0.00125  -0.00334   1.03524
   D54       -1.86799   0.00000  -0.00127  -0.00058  -0.00185  -1.86984
   D55       -2.31534   0.00000  -0.00142  -0.00045  -0.00187  -2.31722
   D56        0.48453   0.00000  -0.00185  -0.00072  -0.00257   0.48196
   D57       -1.15357   0.00000  -0.00240  -0.00134  -0.00374  -1.15731
   D58        2.22304   0.00000  -0.00158  -0.00067  -0.00225   2.22079
   D59        1.96224   0.00000  -0.00138  -0.00041  -0.00179   1.96045
   D60       -1.52108   0.00000  -0.00181  -0.00068  -0.00249  -1.52356
   D61        3.12401   0.00000  -0.00235  -0.00130  -0.00365   3.12036
   D62        0.21744   0.00000  -0.00154  -0.00063  -0.00217   0.21527
   D63       -0.84246   0.00000  -0.00280  -0.00005  -0.00285  -0.84531
   D64       -2.92355   0.00000  -0.00297  -0.00011  -0.00308  -2.92663
   D65        1.34843   0.00000  -0.00301  -0.00015  -0.00316   1.34527
   D66       -2.50397   0.00000  -0.00204  -0.00043  -0.00246  -2.50643
   D67        1.69812   0.00000  -0.00221  -0.00049  -0.00269   1.69543
   D68       -0.31309   0.00000  -0.00224  -0.00053  -0.00277  -0.31586
   D69        0.30082   0.00000  -0.00088  -0.00003  -0.00091   0.29991
   D70       -1.78027   0.00000  -0.00105  -0.00009  -0.00114  -1.78141
   D71        2.49171   0.00000  -0.00108  -0.00014  -0.00122   2.49049
   D72        2.02864   0.00000  -0.00132  -0.00018  -0.00150   2.02714
   D73       -0.05246   0.00000  -0.00149  -0.00024  -0.00173  -0.05418
   D74       -2.06367   0.00000  -0.00152  -0.00028  -0.00181  -2.06547
   D75        2.75174   0.00000   0.00006  -0.00024  -0.00018   2.75156
   D76        1.61911   0.00000   0.00096   0.00059   0.00155   1.62067
   D77       -0.08284   0.00000   0.00070   0.00002   0.00071  -0.08213
   D78       -1.75864   0.00000   0.00013  -0.00009   0.00005  -1.75859
   D79       -0.93163   0.00000   0.00006   0.00005   0.00011  -0.93152
   D80       -3.00156   0.00000   0.00001   0.00007   0.00007  -3.00148
   D81        1.13321   0.00000   0.00003   0.00009   0.00012   1.13333
   D82       -3.05814   0.00000   0.00004   0.00006   0.00010  -3.05803
   D83        1.15512   0.00000  -0.00001   0.00008   0.00007   1.15519
   D84       -0.99330   0.00000   0.00001   0.00010   0.00011  -0.99319
   D85        1.14921   0.00000   0.00004   0.00007   0.00011   1.14933
   D86       -0.92072   0.00000   0.00000   0.00008   0.00008  -0.92064
   D87       -3.06913   0.00000   0.00002   0.00010   0.00012  -3.06901
   D88       -3.10559   0.00000   0.00025  -0.00014   0.00012  -3.10548
   D89        1.05941   0.00000   0.00032  -0.00016   0.00016   1.05957
   D90       -1.02838   0.00000   0.00028  -0.00015   0.00013  -1.02825
   D91       -1.04251   0.00000   0.00029  -0.00015   0.00014  -1.04237
   D92        3.12249   0.00000   0.00035  -0.00017   0.00019   3.12268
   D93        1.03471   0.00000   0.00032  -0.00016   0.00015   1.03486
   D94        1.14420   0.00000   0.00038  -0.00021   0.00018   1.14437
   D95       -0.97398   0.00000   0.00045  -0.00023   0.00022  -0.97376
   D96       -3.06177   0.00000   0.00041  -0.00022   0.00019  -3.06158
   D97       -0.81233   0.00000   0.00045  -0.00037   0.00008  -0.81225
   D98        1.25260   0.00000   0.00056  -0.00037   0.00019   1.25279
   D99       -2.94716   0.00000   0.00054  -0.00039   0.00014  -2.94701
   D100      -2.89026   0.00000   0.00043  -0.00038   0.00005  -2.89021
   D101      -0.82533   0.00000   0.00054  -0.00038   0.00016  -0.82517
   D102       1.25809   0.00000   0.00052  -0.00040   0.00011   1.25821
   D103       1.24229   0.00000   0.00040  -0.00034   0.00006   1.24235
   D104      -2.97597   0.00000   0.00051  -0.00033   0.00017  -2.97580
   D105      -0.89254   0.00000   0.00048  -0.00036   0.00012  -0.89242
   D106      -3.12402   0.00000  -0.00004   0.00003  -0.00001  -3.12404
   D107       0.02274   0.00000  -0.00004   0.00002  -0.00002   0.02273
   D108       1.70482   0.00001   0.00101   0.00002   0.00103   1.70585
   D109      -2.56350   0.00000   0.00129   0.00013   0.00142  -2.56208
   D110      -0.52180   0.00000   0.00135   0.00016   0.00151  -0.52029
   D111      -0.42685   0.00000   0.00092   0.00004   0.00096  -0.42589
   D112       1.58801   0.00000   0.00121   0.00015   0.00136   1.58937
   D113      -2.65347   0.00000   0.00126   0.00018   0.00144  -2.65203
   D114      -2.46412   0.00000   0.00095   0.00004   0.00098  -2.46313
   D115      -0.44925   0.00000   0.00124   0.00014   0.00138  -0.44787
   D116       1.59245   0.00000   0.00129   0.00018   0.00147   1.59392
   D117       1.44234   0.00000  -0.00033  -0.00008  -0.00041   1.44193
   D118      -1.70440  -0.00001  -0.00034  -0.00007  -0.00041  -1.70481
   D119      -2.73013   0.00000  -0.00034  -0.00004  -0.00038  -2.73051
   D120       0.40632   0.00000  -0.00034  -0.00003  -0.00038   0.40594
   D121      -0.65438   0.00000  -0.00035  -0.00005  -0.00040  -0.65477
   D122       2.48207   0.00000  -0.00036  -0.00003  -0.00039   2.48168
   D123       2.96921   0.00000  -0.00039   0.00002  -0.00038   2.96883
   D124      -0.16687   0.00000  -0.00038   0.00000  -0.00038  -0.16725
         Item               Value     Threshold  Converged?
 Maximum Force            0.000016     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.009222     0.001800     NO 
 RMS     Displacement     0.001584     0.001200     NO 
 Predicted change in Energy=-6.700641D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 08:35:07 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.451665   -1.081429   -0.093586
      2          6           0       -3.866238   -0.851791   -0.669011
      3          6           0       -4.927030   -1.721687   -0.004500
      4          1           0       -4.638955   -2.768765   -0.011781
      5          1           0       -5.859352   -1.628634   -0.552078
      6          1           0       -5.110071   -1.424771    1.021193
      7          6           0       -4.263779    0.621205   -0.669914
      8          1           0       -3.520495    1.257395   -1.142395
      9          1           0       -4.422261    0.985648    0.341625
     10          1           0       -5.193678    0.749137   -1.213248
     11          6           0       -2.193076   -0.425155    1.241421
     12          8           0       -1.218311    0.271594    1.450076
     13          7           0       -1.388671   -0.637288   -1.017204
     14          1           0       -1.045797   -1.428004   -1.539026
     15          1           0       -1.764053    0.007056   -1.698118
     16         29           0        0.087120    0.440197   -0.084227
     17          1           0        2.383873   -2.003274    0.066012
     18          1           0        4.027647   -1.391495    1.786751
     19          1           0        5.275231   -1.180417    0.566010
     20          6           0        4.361547   -1.715475    0.807874
     21          6           0        3.299934   -1.518683   -0.268525
     22          1           0        4.688224   -1.733951   -1.912329
     23          6           0        3.754404   -2.172509   -1.571442
     24          1           0        3.030905   -2.083210   -2.375628
     25          8           0        3.785442    1.161194    1.347727
     26          6           0        2.952802   -0.032520   -0.525826
     27          1           0        4.601224   -2.770899    0.876870
     28          7           0        1.706049    0.080568   -1.305149
     29          6           0        2.716819    0.732860    0.752005
     30          8           0        1.598442    0.935806    1.185634
     31          1           0        3.560477    1.624490    2.159728
     32          1           0        3.919603   -3.231757   -1.407621
     33         17           0       -0.483741    2.644348   -0.947232
     34          1           0       -3.782154   -1.184589   -1.701213
     35          1           0       -2.320380   -2.145029    0.081858
     36          8           0       -3.066937   -0.683647    2.164175
     37          1           0       -2.825901   -0.253313    2.989512
     38          1           0        3.780434    0.439184   -1.045010
     39          1           0        1.741484    0.884223   -1.915514
     40          1           0        1.595991   -0.720962   -1.904930
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544300   0.000000
     3  C    2.558378   1.524327   0.000000
     4  H    2.763700   2.168832   1.086008   0.000000
     5  H    3.481663   2.142350   1.085231   1.755332   0.000000
     6  H    2.903057   2.175366   1.083379   1.759348   1.754470
     7  C    2.552425   1.525699   2.524246   3.473585   2.760709
     8  H    2.777138   2.189132   3.485409   4.328881   3.761368
     9  H    2.888852   2.169500   2.775654   3.777231   3.114226
    10  H    3.481846   2.149712   2.763539   3.758574   2.556182
    11  C    1.509903   2.575120   3.272280   3.611835   4.255183
    12  O    2.394729   3.572680   4.454610   4.804334   5.399884
    13  N    1.476579   2.511093   3.836857   4.014775   4.602836
    14  H    2.045941   3.007297   4.183896   4.128063   4.917787
    15  H    2.057214   2.493163   3.982627   4.337509   4.556354
    16  Cu   2.959875   4.200029   5.460933   5.713009   6.313436
    17  H    4.925210   6.397660   7.316664   7.064853   8.274851
    18  H    6.753761   8.284652   9.138043   8.957767  10.162633
    19  H    7.755629   9.230369  10.232525  10.057225  11.199552
    20  C    6.901775   8.403783   9.324036   9.098917  10.311342
    21  C    5.770848   7.208270   8.233702   8.040808   9.164334
    22  H    7.396731   8.689238   9.802707   9.574926  10.635447
    23  C    6.472233   7.786710   8.833224   8.557835   9.682934
    24  H    6.022445   7.211068   8.311538   8.055092   9.086729
    25  O    6.782937   8.165019   9.276135   9.394855  10.218339
    26  C    5.522255   6.869571   8.075692   8.086165   8.955575
    27  H    7.317058   8.818766   9.626280   9.282813  10.619337
    28  N    4.483827   5.685450   6.995537   7.074643   7.792546
    29  C    5.542553   6.918601   8.063840   8.182430   8.990439
    30  O    4.702022   6.041352   7.145660   7.352739   8.075561
    31  H    6.967444   8.324051   9.376489   9.552321  10.328111
    32  H    6.851544   8.174907   9.083610   8.683988   9.946352
    33  Cl   4.299169   4.872544   6.300303   6.887864   6.878351
    34  H    2.089331   1.087780   2.116140   2.469393   2.415044
    35  H    1.085938   2.150801   2.642215   2.402833   3.632198
    36  O    2.373663   2.948576   3.039839   3.399080   4.008567
    37  H    3.214237   3.850359   3.941442   4.315371   4.861707
    38  H    6.485100   7.763992   9.031719   9.068882   9.871389
    39  H    4.976515   6.001171   7.410250   7.594638   8.120721
    40  H    4.449092   5.601834   6.867523   6.830231   7.631265
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786049   0.000000
     8  H    3.794981   1.086484   0.000000
     9  H    2.597117   1.086805   1.757653   0.000000
    10  H    3.118589   1.084569   1.750110   1.751757   0.000000
    11  C    3.091374   3.005974   3.205557   2.787340   4.050676
    12  O    4.267012   3.727125   3.604548   3.464655   4.808834
    13  N    4.315554   3.157636   2.854851   3.699055   4.054465
    14  H    4.803442   3.912802   3.673257   4.556652   4.695848
    15  H    4.543195   2.771825   2.226492   3.490596   3.542331
    16  Cu   5.631239   4.393872   3.847391   4.562168   5.408970
    17  H    7.576690   7.184758   6.852283   7.438621   8.162815
    18  H    9.169791   8.878846   8.518859   8.896074   9.930515
    19  H   10.398144   9.786013   9.285816   9.938991  10.792914
    20  C    9.478478   9.057603   8.646854   9.201561  10.072813
    21  C    8.508841   7.870832   7.415424   8.141023   8.841773
    22  H   10.232680   9.339631   8.770634   9.771257  10.213052
    23  C    9.266056   8.538668   8.054346   8.971713   9.419792
    24  H    8.845757   7.964655   7.456631   8.505940   8.775937
    25  O    9.269519   8.315793   7.719241   8.271000   9.346281
    26  C    8.327157   7.247562   6.629300   7.495378   8.212714
    27  H    9.805209   9.617026   9.287998   9.788841  10.615995
    28  N    7.357812   6.027823   5.359867   6.409930   6.932651
    29  C    8.123302   7.124820   6.539723   7.155332   8.150978
    30  O    7.113614   6.156920   5.632642   6.079777   7.205718
    31  H    9.261352   8.380479   7.821697   8.212047   9.422231
    32  H    9.523620   9.075091   8.693555   9.509630   9.946717
    33  Cl   6.468026   4.296359   3.344190   4.463673   5.083905
    34  H    3.038511   2.134580   2.518736   3.048418   2.443319
    35  H    3.030429   3.463237   3.809930   3.779752   4.278942
    36  O    2.455620   3.341725   3.860928   2.818712   4.240623
    37  H    3.234814   4.027861   4.453915   3.330870   4.926912
    38  H    9.315825   8.055010   7.347279   8.337000   8.981038
    39  H    7.803814   6.138720   5.331547   6.564809   6.971936
    40  H    7.350429   6.137066   5.538392   6.646719   6.981347
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216208   0.000000
    13  N    2.406959   2.634874   0.000000
    14  H    3.170622   3.442838   1.007518   0.000000
    15  H    3.001958   3.206079   1.009819   1.612638   0.000000
    16  Cu   2.775873   2.021550   2.051677   2.624903   2.493811
    17  H    4.982018   4.479553   4.155883   3.830107   4.935470
    18  H    6.318907   5.513555   6.145526   6.066462   6.902466
    19  H    7.536724   6.712376   6.870891   6.666924   7.489184
    20  C    6.694472   5.957825   6.128490   5.901690   6.838865
    21  C    5.800767   5.154923   4.829119   4.528551   5.478647
    22  H    7.681886   7.086264   6.239597   5.754299   6.686469
    23  C    6.807199   6.311190   5.395860   4.857702   5.934637
    24  H    6.566746   6.183603   4.844445   4.212920   5.274452
    25  O    6.186313   5.083247   5.966479   6.195011   6.434756
    26  C    5.455032   4.625458   4.410848   4.354623   4.860509
    27  H    7.197077   6.591837   6.634655   6.287191   7.407047
    28  N    4.684436   4.022392   3.189909   3.146926   3.493055
    29  C    5.068292   4.023098   4.675730   4.906673   5.158304
    30  O    4.028763   2.906063   4.031124   4.472513   4.526032
    31  H    6.176382   5.017045   6.301000   6.649531   6.771239
    32  H    7.229058   6.843834   5.921272   5.284505   6.548148
    33  Cl   4.139309   3.452049   3.404840   4.153334   3.026274
    34  H    3.429432   4.315598   2.548758   2.751945   2.343664
    35  H    2.078163   2.987749   2.085498   2.183106   2.847680
    36  O    1.296892   2.199964   3.597207   4.284014   4.134233
    37  H    1.867035   2.286861   4.273972   5.005629   4.813438
    38  H    6.454274   5.589364   5.280076   5.198360   5.599519
    39  H    5.211666   4.523593   3.594416   3.641026   3.620148
    40  H    4.933969   4.490159   3.115006   2.759137   3.444223
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.356814   0.000000
    18  H    4.731111   2.457073   0.000000
    19  H    5.474093   3.047465   1.758188   0.000000
    20  C    4.869650   2.131755   1.083813   1.086095   0.000000
    21  C    3.767407   1.088995   2.184010   2.170869   1.524593
    22  H    5.407313   3.049000   3.773172   2.606366   2.739811
    23  C    4.742048   2.142020   3.458627   2.804615   2.497729
    24  H    4.503773   2.527181   4.335592   3.808578   3.469945
    25  O    4.030870   3.690670   2.601467   2.883348   2.983046
    26  C    2.937789   2.134906   2.889657   2.811308   2.568200
    27  H    5.622454   2.482616   1.749179   1.755150   1.084494
    28  N    2.059348   2.584942   4.137225   4.222604   3.839571
    29  C    2.774933   2.840399   2.702194   3.200109   2.950016
    30  O    2.035257   3.241705   3.417413   4.287320   3.847953
    31  H    4.301406   4.350714   3.074659   3.653467   3.691150
    32  H    5.470151   2.457484   3.688122   3.152926   2.720817
    33  Cl   2.434942   5.554302   6.641936   7.077040   6.750205
    34  H    4.497316   6.466314   8.555798   9.336837   8.537986
    35  H    3.536528   4.706415   6.616035   7.671908   6.734965
    36  O    4.033164   5.987908   7.139791   8.508389   7.621456
    37  H    4.291214   6.225027   7.050759   8.506539   7.652245
    38  H    3.816238   3.024955   3.381031   2.730003   2.900590
    39  H    2.507527   3.560442   4.910417   4.786237   4.586937
    40  H    2.634377   2.479857   4.471137   4.455721   3.999582
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.162355   0.000000
    23  C    1.526966   1.086535   0.000000
    24  H    2.197942   1.755943   1.085422   0.000000
    25  O    3.166975   4.452510   4.431263   4.995883   0.000000
    26  C    1.547703   2.798026   2.513053   2.762823   2.372434
    27  H    2.138534   2.976989   2.658836   3.676624   4.043336
    28  N    2.484485   3.543236   3.056637   2.753743   3.539686
    29  C    2.539873   4.131619   3.862145   4.220306   1.296267
    30  O    3.321773   5.125596   4.680948   4.883543   2.204550
    31  H    3.980432   5.397462   5.326954   5.881916   0.961561
    32  H    2.148523   1.757536   1.084497   1.745275   5.187288
    33  Cl   5.666363   6.844716   6.446210   6.061588   5.068777
    34  H    7.233269   8.490799   7.602140   6.905079   8.489242
    35  H    5.665951   7.298376   6.295804   5.888913   7.057945
    36  O    6.866758   8.824033   7.918475   7.729959   7.143187
    37  H    7.052788   9.092987   8.233227   8.150792   6.957452
    38  H    2.160336   2.509749   2.664348   2.948696   2.499302
    39  H    3.303831   3.941842   3.676118   3.268021   3.860468
    40  H    2.493512   3.253937   2.622394   2.033778   4.349251
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.490497   0.000000
    28  N    1.474627   4.612387   0.000000
    29  C    1.508094   3.980314   2.383070   0.000000
    30  O    2.387686   4.780345   2.635718   1.216548   0.000000
    31  H    3.213589   4.695564   4.222318   1.867738   2.296242
    32  H    3.456499   2.428147   3.985200   4.672137   5.429673
    33  Cl   4.376418   7.649126   3.390613   4.096923   3.435654
    34  H    6.933139   8.913131   5.646048   7.206354   6.463805
    35  H    5.713004   6.995166   4.805122   5.839924   5.105588
    36  O    6.625506   8.050743   5.949926   6.119848   5.034474
    37  H    6.767551   8.121802   6.252531   6.058111   4.923696
    38  H    1.084911   3.830399   2.121167   2.108740   3.159667
    39  H    2.058869   5.416220   1.009783   2.844266   3.104874
    40  H    2.053489   4.579528   1.007125   3.229421   3.506633
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.036397   0.000000
    33  Cl   5.200867   7.357310   0.000000
    34  H    8.758540   7.974594   5.109675   0.000000
    35  H    7.287749   6.506682   5.231673   2.497713   0.000000
    36  O    7.017843   8.249990   5.237300   3.962790   2.651232
    37  H    6.708241   8.585320   5.420342   4.876945   3.505509
    38  H    3.423986   3.691431   4.801614   7.762730   6.720708
    39  H    4.523752   4.684383   2.997872   5.902244   5.446521
    40  H    5.087415   3.456961   4.070354   5.401934   4.616627
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961492   0.000000
    38  H    7.645005   7.771780   0.000000
    39  H    6.497922   6.798108   2.261228   0.000000
    40  H    6.188853   6.612668   2.618624   1.611800   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.06D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.440627   -1.091248   -0.113802
      2          6           0       -3.852545   -0.871788   -0.699625
      3          6           0       -4.911344   -1.751654   -0.045139
      4          1           0       -4.614764   -2.796355   -0.052404
      5          1           0       -5.840151   -1.664942   -0.599687
      6          1           0       -5.104661   -1.458449    0.979736
      7          6           0       -4.261966    0.597951   -0.700489
      8          1           0       -3.520242    1.241142   -1.165890
      9          1           0       -4.431162    0.958910    0.310563
     10          1           0       -5.188665    0.719552   -1.250702
     11          6           0       -2.197624   -0.435803    1.224537
     12          8           0       -1.230159    0.268337    1.442163
     13          7           0       -1.374190   -0.636542   -1.028264
     14          1           0       -1.020931   -1.423332   -1.549092
     15          1           0       -1.749524    0.006226   -1.710692
     16         29           0        0.085622    0.450795   -0.081678
     17          1           0        2.400839   -1.974380    0.081109
     18          1           0        4.026333   -1.353086    1.815747
     19          1           0        5.281518   -1.129301    0.605103
     20          6           0        4.370358   -1.672237    0.838792
     21          6           0        3.315496   -1.481688   -0.245338
     22          1           0        4.718077   -1.682181   -1.878846
     23          6           0        3.785241   -2.129000   -1.546088
     24          1           0        3.067247   -2.043800   -2.355635
     25          8           0        3.766875    1.198511    1.380244
     26          6           0        2.958344    0.002179   -0.502177
     27          1           0        4.618025   -2.725840    0.907411
     28          7           0        1.716745    0.106890   -1.290843
     29          6           0        2.706362    0.762858    0.775406
     30          8           0        1.583080    0.955832    1.200831
     31          1           0        3.531934    1.658216    2.191462
     32          1           0        3.957737   -3.187232   -1.383229
     33         17           0       -0.496393    2.652132   -0.944415
     34          1           0       -3.757839   -1.201658   -1.731846
     35          1           0       -2.302097   -2.154131    0.060410
     36          8           0       -3.076435   -0.703338    2.139984
     37          1           0       -2.845239   -0.272862    2.968057
     38          1           0        3.786101    0.481672   -1.013975
     39          1           0        1.750372    0.912125   -1.899225
     40          1           0        1.617787   -0.694201   -1.893141
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5519255      0.1842278      0.1716303
 Leave Link  202 at Thu Jul 22 08:35:07 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2163.5186119553 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2740
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       5.47%
 GePol: Cavity surface area                          =    372.075 Ang**2
 GePol: Cavity volume                                =    402.338 Ang**3
 Leave Link  301 at Thu Jul 22 08:35:07 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.21D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 08:35:08 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 08:35:09 2021, MaxMem=  4294967296 cpu:         5.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2290.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000040   -0.000008   -0.000013 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Thu Jul 22 08:35:11 2021, MaxMem=  4294967296 cpu:        26.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22522800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for   2739.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.32D-15 for   2042   1498.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2739.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.03D-11 for   2295   2290.
 E= -2905.10123767026    
 DIIS: error= 5.61D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10123767026     IErMin= 1 ErrMin= 5.61D-05
 ErrMax= 5.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 2.14D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=6.80D-05 MaxDP=1.39D-02              OVMax= 4.51D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.79D-05    CP:  1.00D+00
 E= -2905.10124486022     Delta-E=       -0.000007189967 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10124486022     IErMin= 2 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-07 BMatP= 2.14D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.830D-01 0.108D+01
 Coeff:     -0.830D-01 0.108D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.04D-06 MaxDP=1.55D-03 DE=-7.19D-06 OVMax= 1.19D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.75D-06    CP:  1.00D+00  1.07D+00
 E= -2905.10124506130     Delta-E=       -0.000000201076 Rises=F Damp=F
 DIIS: error= 8.94D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10124506130     IErMin= 3 ErrMin= 8.94D-06
 ErrMax= 8.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-07 BMatP= 6.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-01 0.566D+00 0.500D+00
 Coeff:     -0.652D-01 0.566D+00 0.500D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.20D-04 DE=-2.01D-07 OVMax= 4.94D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  1.00D+00  1.07D+00  9.63D-01
 E= -2905.10124516017     Delta-E=       -0.000000098869 Rises=F Damp=F
 DIIS: error= 2.95D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10124516017     IErMin= 4 ErrMin= 2.95D-06
 ErrMax= 2.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 6.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-01 0.682D-01 0.177D+00 0.769D+00
 Coeff:     -0.137D-01 0.682D-01 0.177D+00 0.769D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.49D-07 MaxDP=1.09D-04 DE=-9.89D-08 OVMax= 4.06D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.41D-07    CP:  1.00D+00  1.07D+00  1.04D+00  1.08D+00
 E= -2905.10124517029     Delta-E=       -0.000000010124 Rises=F Damp=F
 DIIS: error= 2.54D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10124517029     IErMin= 5 ErrMin= 2.54D-06
 ErrMax= 2.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 3.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-02-0.607D-01 0.165D-01 0.445D+00 0.595D+00
 Coeff:      0.350D-02-0.607D-01 0.165D-01 0.445D+00 0.595D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.97D-07 MaxDP=6.73D-05 DE=-1.01D-08 OVMax= 3.58D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.00D+00  1.07D+00  1.06D+00  1.14D+00  1.02D+00
 E= -2905.10124517687     Delta-E=       -0.000000006578 Rises=F Damp=F
 DIIS: error= 2.42D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10124517687     IErMin= 6 ErrMin= 2.42D-06
 ErrMax= 2.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 1.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-02-0.188D-01-0.155D-01 0.637D-02 0.138D+00 0.888D+00
 Coeff:      0.202D-02-0.188D-01-0.155D-01 0.637D-02 0.138D+00 0.888D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=3.71D-05 DE=-6.58D-09 OVMax= 4.36D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  1.00D+00  1.07D+00  1.08D+00  1.21D+00  1.28D+00
                    CP:  1.25D+00
 E= -2905.10124518286     Delta-E=       -0.000000005990 Rises=F Damp=F
 DIIS: error= 2.23D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10124518286     IErMin= 7 ErrMin= 2.23D-06
 ErrMax= 2.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 4.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-02 0.458D-01-0.248D-01-0.406D+00-0.491D+00 0.443D+00
 Coeff-Com:  0.144D+01
 Coeff:     -0.204D-02 0.458D-01-0.248D-01-0.406D+00-0.491D+00 0.443D+00
 Coeff:      0.144D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.92D-07 MaxDP=5.80D-05 DE=-5.99D-09 OVMax= 1.01D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.41D-07    CP:  1.00D+00  1.07D+00  1.11D+00  1.32D+00  1.70D+00
                    CP:  2.18D+00  2.32D+00
 E= -2905.10124519452     Delta-E=       -0.000000011663 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10124519452     IErMin= 8 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 3.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-02 0.517D-01 0.628D-02-0.222D+00-0.453D+00-0.880D+00
 Coeff-Com:  0.696D+00 0.180D+01
 Coeff:     -0.384D-02 0.517D-01 0.628D-02-0.222D+00-0.453D+00-0.880D+00
 Coeff:      0.696D+00 0.180D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.09D-07 MaxDP=1.34D-04 DE=-1.17D-08 OVMax= 1.95D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.38D-07    CP:  1.00D+00  1.07D+00  1.15D+00  1.48D+00  2.41D+00
                    CP:  3.00D+00  3.00D+00  2.79D+00
 E= -2905.10124521004     Delta-E=       -0.000000015518 Rises=F Damp=F
 DIIS: error= 9.90D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10124521004     IErMin= 9 ErrMin= 9.90D-07
 ErrMax= 9.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-10 BMatP= 2.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.839D-04-0.122D-01 0.212D-01 0.197D+00 0.187D+00-0.715D+00
 Coeff-Com: -0.719D+00 0.698D+00 0.134D+01
 Coeff:     -0.839D-04-0.122D-01 0.212D-01 0.197D+00 0.187D+00-0.715D+00
 Coeff:     -0.719D+00 0.698D+00 0.134D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.93D-07 MaxDP=9.14D-05 DE=-1.55D-08 OVMax= 1.74D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.71D-07    CP:  1.00D+00  1.07D+00  1.19D+00  1.62D+00  2.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2905.10124521615     Delta-E=       -0.000000006108 Rises=F Damp=F
 DIIS: error= 4.69D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10124521615     IErMin=10 ErrMin= 4.69D-07
 ErrMax= 4.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 8.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.867D-03-0.160D-01 0.544D-02 0.106D+00 0.169D+00-0.248D-01
 Coeff-Com: -0.349D+00-0.233D+00 0.400D+00 0.941D+00
 Coeff:      0.867D-03-0.160D-01 0.544D-02 0.106D+00 0.169D+00-0.248D-01
 Coeff:     -0.349D+00-0.233D+00 0.400D+00 0.941D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.75D-07 MaxDP=2.46D-05 DE=-6.11D-09 OVMax= 4.98D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.61D-08    CP:  1.00D+00  1.07D+00  1.21D+00  1.65D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.51D+00  1.28D+00
 E= -2905.10124521684     Delta-E=       -0.000000000689 Rises=F Damp=F
 DIIS: error= 3.52D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10124521684     IErMin=11 ErrMin= 3.52D-07
 ErrMax= 3.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 1.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.865D-03-0.214D-02-0.124D-01 0.885D-03 0.992D-01
 Coeff-Com:  0.532D-01-0.137D+00-0.147D+00 0.154D+00 0.992D+00
 Coeff:      0.158D-03-0.865D-03-0.214D-02-0.124D-01 0.885D-03 0.992D-01
 Coeff:      0.532D-01-0.137D+00-0.147D+00 0.154D+00 0.992D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.69D-08 MaxDP=6.51D-06 DE=-6.89D-10 OVMax= 1.26D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.00D-08    CP:  1.00D+00  1.07D+00  1.21D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.58D+00  1.36D+00
                    CP:  1.35D+00
 E= -2905.10124521697     Delta-E=       -0.000000000135 Rises=F Damp=F
 DIIS: error= 3.26D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10124521697     IErMin=12 ErrMin= 3.26D-07
 ErrMax= 3.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 7.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-03 0.784D-02-0.333D-02-0.549D-01-0.822D-01 0.363D-01
 Coeff-Com:  0.180D+00 0.864D-01-0.235D+00-0.418D+00 0.232D+00 0.125D+01
 Coeff:     -0.403D-03 0.784D-02-0.333D-02-0.549D-01-0.822D-01 0.363D-01
 Coeff:      0.180D+00 0.864D-01-0.235D+00-0.418D+00 0.232D+00 0.125D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.95D-08 MaxDP=7.51D-06 DE=-1.35D-10 OVMax= 1.13D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00  1.07D+00  1.22D+00  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.41D+00
                    CP:  1.79D+00  1.90D+00
 E= -2905.10124521723     Delta-E=       -0.000000000257 Rises=F Damp=F
 DIIS: error= 2.87D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10124521723     IErMin=13 ErrMin= 2.87D-07
 ErrMax= 2.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 6.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.903D-04-0.163D-02 0.383D-02 0.398D-01 0.365D-01-0.149D+00
 Coeff-Com: -0.164D+00 0.159D+00 0.313D+00-0.354D-01-0.162D+01-0.645D+00
 Coeff-Com:  0.306D+01
 Coeff:     -0.903D-04-0.163D-02 0.383D-02 0.398D-01 0.365D-01-0.149D+00
 Coeff:     -0.164D+00 0.159D+00 0.313D+00-0.354D-01-0.162D+01-0.645D+00
 Coeff:      0.306D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.68D-05 DE=-2.57D-10 OVMax= 2.88D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.19D-08    CP:  1.00D+00  1.07D+00  1.23D+00  1.70D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00  1.55D+00
                    CP:  2.76D+00  3.00D+00  3.00D+00
 E= -2905.10124521753     Delta-E=       -0.000000000298 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10124521753     IErMin=14 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 4.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-03-0.520D-02 0.272D-02 0.433D-01 0.589D-01-0.500D-01
 Coeff-Com: -0.163D+00-0.151D-01 0.226D+00 0.280D+00-0.563D+00-0.983D+00
 Coeff-Com:  0.825D+00 0.134D+01
 Coeff:      0.221D-03-0.520D-02 0.272D-02 0.433D-01 0.589D-01-0.500D-01
 Coeff:     -0.163D+00-0.151D-01 0.226D+00 0.280D+00-0.563D+00-0.983D+00
 Coeff:      0.825D+00 0.134D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.95D-08 MaxDP=1.04D-05 DE=-2.98D-10 OVMax= 1.94D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.09D-08    CP:  1.00D+00  1.07D+00  1.23D+00  1.72D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2905.10124521766     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 3.61D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10124521766     IErMin=15 ErrMin= 3.61D-08
 ErrMax= 3.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 1.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.800D-04-0.105D-02-0.201D-03 0.295D-02 0.772D-02 0.249D-01
 Coeff-Com: -0.945D-02-0.435D-01-0.114D-01 0.907D-01 0.219D+00-0.145D+00
 Coeff-Com: -0.456D+00 0.375D+00 0.947D+00
 Coeff:      0.800D-04-0.105D-02-0.201D-03 0.295D-02 0.772D-02 0.249D-01
 Coeff:     -0.945D-02-0.435D-01-0.114D-01 0.907D-01 0.219D+00-0.145D+00
 Coeff:     -0.456D+00 0.375D+00 0.947D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=4.05D-06 DE=-1.26D-10 OVMax= 4.70D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.86D-09    CP:  1.00D+00  1.07D+00  1.24D+00  1.73D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.25D+00
 E= -2905.10124521768     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 9.37D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10124521768     IErMin=16 ErrMin= 9.37D-09
 ErrMax= 9.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 2.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-04 0.856D-03-0.708D-03-0.802D-02-0.109D-01 0.177D-01
 Coeff-Com:  0.292D-01-0.572D-02-0.491D-01-0.377D-01 0.162D+00 0.158D+00
 Coeff-Com: -0.256D+00-0.184D+00 0.205D+00 0.980D+00
 Coeff:     -0.287D-04 0.856D-03-0.708D-03-0.802D-02-0.109D-01 0.177D-01
 Coeff:      0.292D-01-0.572D-02-0.491D-01-0.377D-01 0.162D+00 0.158D+00
 Coeff:     -0.256D+00-0.184D+00 0.205D+00 0.980D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.47D-09 MaxDP=9.83D-07 DE=-2.64D-11 OVMax= 1.09D-06

 Error on total polarization charges =  0.01699
 SCF Done:  E(UBHandHLYP) =  -2905.10124522     A.U. after   16 cycles
            NFock= 16  Conv=0.65D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900689696641D+03 PE=-1.120090479559D+04 EE= 3.231595241771D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 08:42:48 2021, MaxMem=  4294967296 cpu:      7278.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10098362D+03


 **** Warning!!: The largest beta MO coefficient is  0.10124767D+03

 Leave Link  801 at Thu Jul 22 08:42:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 08:42:50 2021, MaxMem=  4294967296 cpu:        29.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 08:42:50 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 08:57:19 2021, MaxMem=  4294967296 cpu:     13827.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 1.46D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.32D+01 6.42D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 8.04D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.68D-03 4.32D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.80D-05 6.22D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.13D-07 5.14D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.65D-09 4.96D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.90D-11 3.02D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.39D-13 2.09D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.49D-15 3.62D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.93D-16 1.63D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.39D-15
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 10:23:56 2021, MaxMem=  4294967296 cpu:     82487.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Thu Jul 22 10:24:33 2021, MaxMem=  4294967296 cpu:       508.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 10:24:33 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 10:35:43 2021, MaxMem=  4294967296 cpu:      9366.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.27365548D+00-4.62807398D+00 6.88012041D-02
 Polarizability= 2.38750737D+02 3.38771340D+00 2.08128834D+02
                 3.14365862D-01 3.40678834D+00 2.04163456D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000526    0.000004006    0.000002032
      2        6          -0.000000205    0.000002853    0.000002281
      3        6          -0.000001132    0.000006321    0.000005441
      4        1          -0.000002605    0.000005939    0.000008749
      5        1          -0.000001328    0.000005668    0.000005395
      6        1          -0.000000526    0.000009876    0.000004551
      7        6           0.000001214    0.000003575   -0.000002502
      8        1           0.000001282    0.000001040   -0.000005850
      9        1           0.000002003    0.000006616   -0.000003683
     10        1           0.000001173    0.000002666   -0.000002496
     11        6           0.000001397    0.000007461   -0.000000911
     12        8          -0.000000021    0.000006270   -0.000002082
     13        7          -0.000002245   -0.000002754    0.000004499
     14        1          -0.000001726    0.000000006    0.000001808
     15        1           0.000000205   -0.000002618   -0.000001405
     16       29           0.000002916   -0.000002343   -0.000007454
     17        1           0.000001040   -0.000002460    0.000004127
     18        1          -0.000000707    0.000002160    0.000001704
     19        1          -0.000001011   -0.000004285   -0.000001033
     20        6          -0.000001136   -0.000001860    0.000002251
     21        6           0.000000659   -0.000005569    0.000001136
     22        1          -0.000001539   -0.000010595    0.000003126
     23        6          -0.000001375   -0.000009237    0.000001391
     24        1          -0.000006349   -0.000009181    0.000008956
     25        8           0.000002655   -0.000000253   -0.000007066
     26        6          -0.000002288   -0.000004508   -0.000001561
     27        1          -0.000002314   -0.000002352    0.000005804
     28        7           0.000003066   -0.000004154   -0.000005387
     29        6           0.000001767   -0.000000529   -0.000004170
     30        8           0.000001709    0.000002466   -0.000002915
     31        1           0.000003490    0.000003510   -0.000008144
     32        1          -0.000002778   -0.000008623    0.000006615
     33       17           0.000003870   -0.000001363   -0.000009959
     34        1          -0.000001649   -0.000000104    0.000003026
     35        1          -0.000002101    0.000002858    0.000006241
     36        8           0.000000833    0.000011875    0.000000868
     37        1           0.000001733    0.000013694   -0.000000098
     38        1           0.000001108   -0.000007919   -0.000004822
     39        1           0.000000972   -0.000007315   -0.000006057
     40        1           0.000000466   -0.000010838   -0.000002407
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013694 RMS     0.000004588
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 10:35:44 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000009203 RMS     0.000001250
 Search for a local minimum.
 Step number   7 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12499D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.41D-08 DEPred=-6.70D-08 R= 3.60D-01
 Trust test= 3.60D-01 RLast= 1.53D-02 DXMaxT set to 1.06D-01
 ITU=  0 -1 -1  1 -1  1  0
     Eigenvalues ---    0.00014   0.00140   0.00200   0.00231   0.00265
     Eigenvalues ---    0.00299   0.00312   0.00341   0.00368   0.00404
     Eigenvalues ---    0.00500   0.00706   0.00860   0.01174   0.01351
     Eigenvalues ---    0.01613   0.01791   0.02032   0.02064   0.02886
     Eigenvalues ---    0.03184   0.03331   0.03572   0.03584   0.03841
     Eigenvalues ---    0.03895   0.04198   0.04335   0.04432   0.04572
     Eigenvalues ---    0.04599   0.04646   0.04729   0.04734   0.04786
     Eigenvalues ---    0.04845   0.04863   0.04881   0.04908   0.04962
     Eigenvalues ---    0.05049   0.05171   0.05226   0.05319   0.05436
     Eigenvalues ---    0.05457   0.05751   0.05909   0.06442   0.07582
     Eigenvalues ---    0.08178   0.09201   0.09707   0.12667   0.12732
     Eigenvalues ---    0.12910   0.13070   0.13169   0.13397   0.13859
     Eigenvalues ---    0.14415   0.14589   0.15226   0.15370   0.15730
     Eigenvalues ---    0.15834   0.16092   0.16161   0.17001   0.17636
     Eigenvalues ---    0.19095   0.19500   0.19639   0.20213   0.21379
     Eigenvalues ---    0.22379   0.24199   0.24931   0.27512   0.27804
     Eigenvalues ---    0.30170   0.30516   0.31326   0.31607   0.31826
     Eigenvalues ---    0.32264   0.33689   0.34294   0.34975   0.35008
     Eigenvalues ---    0.35017   0.35091   0.35188   0.35284   0.35319
     Eigenvalues ---    0.35389   0.35665   0.35701   0.36038   0.36123
     Eigenvalues ---    0.36213   0.36247   0.36487   0.37046   0.46902
     Eigenvalues ---    0.46931   0.47723   0.47942   0.49933   0.50400
     Eigenvalues ---    0.54981   0.55055   0.80075   0.81446
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-1.18498322D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.84D-05 SmlDif=  1.00D-05
 RMS Error=  0.1368578877D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    2.20193   -1.50802    0.28711    0.01463    0.00435
 Iteration  1 RMS(Cart)=  0.00162792 RMS(Int)=  0.00000143
 Iteration  2 RMS(Cart)=  0.00000300 RMS(Int)=  0.00000029
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000029
 ITry= 1 IFail=0 DXMaxC= 8.98D-03 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91830   0.00000  -0.00003   0.00000  -0.00004   2.91827
    R2        2.85330   0.00000   0.00002   0.00000   0.00002   2.85332
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   D112       1.58937   0.00000   0.00102  -0.00001   0.00101   1.59037
   D113      -2.65203   0.00000   0.00110  -0.00001   0.00109  -2.65094
   D114      -2.46313   0.00000   0.00074  -0.00009   0.00065  -2.46249
   D115      -0.44787   0.00000   0.00100  -0.00002   0.00098  -0.44689
   D116       1.59392   0.00000   0.00108  -0.00002   0.00106   1.59498
   D117       1.44193   0.00000  -0.00021   0.00001  -0.00020   1.44172
   D118      -1.70481   0.00000  -0.00019   0.00003  -0.00017  -1.70497
   D119      -2.73051   0.00000  -0.00019   0.00001  -0.00018  -2.73069
   D120       0.40594   0.00000  -0.00017   0.00003  -0.00014   0.40580
   D121      -0.65477   0.00000  -0.00018   0.00002  -0.00017  -0.65494
   D122       2.48168   0.00000  -0.00016   0.00003  -0.00013   2.48155
   D123       2.96883   0.00000  -0.00045   0.00005  -0.00040   2.96843
   D124      -0.16725   0.00000  -0.00047   0.00003  -0.00044  -0.16769
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.008976     0.001800     NO 
 RMS     Displacement     0.001628     0.001200     NO 
 Predicted change in Energy=-2.219403D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 10:35:49 2021, MaxMem=  4294967296 cpu:        67.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.451959   -1.080237   -0.094566
      2          6           0       -3.866908   -0.851222   -0.669263
      3          6           0       -4.926733   -1.722619   -0.005152
      4          1           0       -4.637753   -2.769443   -0.013431
      5          1           0       -5.859321   -1.629916   -0.552336
      6          1           0       -5.109684   -1.426753    1.020859
      7          6           0       -4.265697    0.621438   -0.668708
      8          1           0       -3.523188    1.258668   -1.141021
      9          1           0       -4.424027    0.984887    0.343206
     10          1           0       -5.195941    0.749047   -1.211527
     11          6           0       -2.193148   -0.425074    1.240955
     12          8           0       -1.218035    0.271019    1.450150
     13          7           0       -1.389579   -0.634615   -1.018142
     14          1           0       -1.047904   -1.424253   -1.542374
     15          1           0       -1.765135    0.011806   -1.697004
     16         29           0        0.087469    0.440016   -0.084273
     17          1           0        2.385002   -2.003711    0.067712
     18          1           0        4.029658   -1.390251    1.787045
     19          1           0        5.276433   -1.179672    0.565399
     20          6           0        4.363055   -1.714833    0.808202
     21          6           0        3.300747   -1.519118   -0.267706
     22          1           0        4.687987   -1.734977   -1.912325
     23          6           0        3.754634   -2.173738   -1.570423
     24          1           0        3.030495   -2.085447   -2.374140
     25          8           0        3.785618    1.161616    1.347029
     26          6           0        2.953066   -0.033227   -0.525860
     27          1           0        4.603089   -2.770136    0.877793
     28          7           0        1.706188    0.078974   -1.305116
     29          6           0        2.717051    0.732781    0.751594
     30          8           0        1.598667    0.935736    1.185232
     31          1           0        3.560621    1.625286    2.158808
     32          1           0        3.920489   -3.232770   -1.405879
     33         17           0       -0.482477    2.644781   -0.946834
     34          1           0       -3.782942   -1.182993   -1.701804
     35          1           0       -2.319763   -2.143896    0.079874
     36          8           0       -3.067117   -0.683883    2.163521
     37          1           0       -2.825803   -0.254379    2.989208
     38          1           0        3.780468    0.438451   -1.045433
     39          1           0        1.741625    0.881740   -1.916641
     40          1           0        1.595864   -0.723435   -1.903666
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544281   0.000000
     3  C    2.558350   1.524337   0.000000
     4  H    2.763639   2.168845   1.086011   0.000000
     5  H    3.481640   2.142369   1.085230   1.755325   0.000000
     6  H    2.903059   2.175372   1.083377   1.759344   1.754472
     7  C    2.552446   1.525700   2.524258   3.473599   2.760757
     8  H    2.777242   2.189141   3.485428   4.328902   3.761381
     9  H    2.888846   2.169510   2.775726   3.777283   3.114364
    10  H    3.481856   2.149707   2.763502   3.758561   2.556183
    11  C    1.509913   2.575268   3.272444   3.611876   4.255392
    12  O    2.394704   3.573215   4.454990   4.804263   5.400466
    13  N    1.476558   2.511134   3.836842   4.014670   4.602847
    14  H    2.045939   3.006239   4.182988   4.127254   4.916524
    15  H    2.057204   2.493696   3.983251   4.338398   4.557179
    16  Cu   2.959725   4.200787   5.461271   5.712563   6.314113
    17  H    4.927000   6.399823   7.317499   7.064844   8.276052
    18  H    6.756325   8.287325   9.139988   8.959235  10.164745
    19  H    7.757157   9.232169  10.233519  10.057510  11.200762
    20  C    6.903776   8.406011   9.325330   9.099552  10.312869
    21  C    5.772021   7.209897   8.234183   8.040383   9.165159
    22  H    7.396740   8.689790   9.802056   9.573158  10.635146
    23  C    6.472688   7.787749   8.832877   8.556357   9.682994
    24  H    6.021977   7.211386   8.310308   8.052505   9.085996
    25  O    6.783175   8.165666   9.276436   9.394534  10.218860
    26  C    5.522367   6.870351   8.075668   8.085171   8.955908
    27  H    7.319491   8.821364   9.627793   9.283719  10.621083
    28  N    4.483234   5.685857   6.995090   7.073013   7.792555
    29  C    5.542714   6.919278   8.064061   8.181930   8.990925
    30  O    4.702085   6.041927   7.145958   7.352420   8.076095
    31  H    6.967688   8.324619   9.376906   9.552257  10.328696
    32  H    6.852812   8.176669   9.083828   8.683150   9.946978
    33  Cl   4.298950   4.873752   6.301774   6.888496   6.880343
    34  H    2.089328   1.087779   2.116148   2.469439   2.415030
    35  H    1.085945   2.150783   2.642158   2.402726   3.632126
    36  O    2.373704   2.948276   3.039783   3.399349   4.008398
    37  H    3.214260   3.850265   3.941552   4.315618   4.861777
    38  H    6.484883   7.764479   9.031487   9.067639   9.871516
    39  H    4.975486   6.001230   7.409688   7.592748   8.120600
    40  H    4.448035   5.601960   6.866367   6.827673   7.630700
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786043   0.000000
     8  H    3.795021   1.086490   0.000000
     9  H    2.597181   1.086799   1.757668   0.000000
    10  H    3.118509   1.084570   1.750082   1.751761   0.000000
    11  C    3.091599   3.006236   3.205901   2.787609   4.050925
    12  O    4.267511   3.728350   3.606016   3.466023   4.810070
    13  N    4.315576   3.157820   2.855154   3.699180   4.054665
    14  H    4.802940   3.911820   3.672354   4.556048   4.694561
    15  H    4.543373   2.771615   2.225878   3.489849   3.542547
    16  Cu   5.631745   4.395968   3.850163   4.564343   5.411158
    17  H    7.577050   7.187872   6.856446   7.441135   8.166077
    18  H    9.171474   8.882033   8.522665   8.898918   9.933766
    19  H   10.399035   9.788731   9.289279   9.941510  10.795742
    20  C    9.479505   9.060617   8.650666   9.204213  10.075933
    21  C    8.509071   7.873618   7.419223   8.143426   8.844720
    22  H   10.231956   9.341720   8.773837   9.773120  10.215357
    23  C    9.265466   8.541183   8.058070   8.973817   9.422540
    24  H    8.844344   7.966815   7.460191   8.507692   8.778398
    25  O    9.269975   8.317371   7.721299   8.272676   9.347985
    26  C    8.327196   7.249795   6.632442   7.497555   8.215132
    27  H    9.806279   9.620281   9.292107   9.791568  10.619364
    28  N    7.357546   6.030148   5.363299   6.412268   6.935210
    29  C    8.123661   7.126599   6.542104   7.157187   8.152886
    30  O    7.114095   6.158460   5.634637   6.081469   7.207358
    31  H    9.261969   8.381754   7.823275   8.213473   9.423605
    32  H    9.523381   9.078104   8.697787   9.512039   9.949971
    33  Cl   6.469950   4.299304   3.347378   4.467132   5.087299
    34  H    3.038513   2.134552   2.518662   3.048403   2.443300
    35  H    3.030414   3.463251   3.810021   3.779756   4.278929
    36  O    2.455527   3.340954   3.860247   2.817720   4.239826
    37  H    3.234961   4.027493   4.453589   3.330380   4.926520
    38  H    9.315759   8.057058   7.350190   8.339104   8.983317
    39  H    7.803748   6.141092   5.334972   6.567558   6.974569
    40  H    7.349277   6.139356   5.542116   6.648750   6.983972
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216204   0.000000
    13  N    2.406897   2.634780   0.000000
    14  H    3.171256   3.443558   1.007516   0.000000
    15  H    3.000943   3.204853   1.009829   1.612636   0.000000
    16  Cu   2.775937   2.021721   2.051491   2.625001   2.493272
    17  H    4.982776   4.479666   4.159443   3.835751   4.939652
    18  H    6.320846   5.514671   6.148837   6.071888   6.905359
    19  H    7.537933   6.713077   6.873166   6.670814   7.491446
    20  C    6.695862   5.958547   6.131493   5.906617   6.841934
    21  C    5.801369   5.155096   4.831631   4.532609   5.481768
    22  H    7.681735   7.085997   6.240767   5.756202   6.688827
    23  C    6.807186   6.310954   5.397855   4.860749   5.938053
    24  H    6.565988   6.182891   4.845689   4.214540   5.277789
    25  O    6.186638   5.083340   5.966837   6.196636   6.434210
    26  C    5.455153   4.625502   4.411641   4.356146   4.861587
    27  H    7.198614   6.592549   6.638305   6.293038   7.411009
    28  N    4.684161   4.022369   3.189880   3.146586   3.494019
    29  C    5.068546   4.023196   4.676125   4.908153   5.158044
    30  O    4.028991   2.906173   4.031188   4.473670   4.525052
    31  H    6.176754   5.017150   6.301163   6.651086   6.770102
    32  H    7.229485   6.843820   5.924320   5.289073   6.552736
    33  Cl   4.139665   3.452727   3.403286   4.151073   3.023330
    34  H    3.429536   4.315984   2.548784   2.750284   2.345019
    35  H    2.078098   2.987185   2.085381   2.183392   2.848150
    36  O    1.296893   2.199963   3.597157   4.284743   4.133133
    37  H    1.867024   2.286845   4.273895   5.006473   4.812115
    38  H    6.454250   5.589366   5.280304   5.199019   5.600026
    39  H    5.211585   4.524141   3.593198   3.638565   3.619723
    40  H    4.932978   4.489437   3.115270   2.758838   3.446680
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.357611   0.000000
    18  H    4.732077   2.457099   0.000000
    19  H    5.474560   3.047475   1.758184   0.000000
    20  C    4.870372   2.131777   1.083809   1.086098   0.000000
    21  C    3.767891   1.089002   2.184014   2.170857   1.524592
    22  H    5.407137   3.049017   3.773271   2.606481   2.739937
    23  C    4.742198   2.142029   3.458625   2.804599   2.497725
    24  H    4.503649   2.527050   4.335560   3.808615   3.469924
    25  O    4.030587   3.690213   2.600999   2.883593   2.982906
    26  C    2.937788   2.134908   2.889653   2.811266   2.568188
    27  H    5.623297   2.482650   1.749184   1.755152   1.084493
    28  N    2.059383   2.585154   4.137462   4.222519   3.839635
    29  C    2.774722   2.840130   2.702288   3.200403   2.950143
    30  O    2.034969   3.241531   3.417911   4.287786   3.848313
    31  H    4.301054   4.350217   3.074357   3.653869   3.691129
    32  H    5.470652   2.457596   3.688029   3.152734   2.720690
    33  Cl   2.435126   5.555197   6.641908   7.076605   6.750227
    34  H    4.497850   6.469026   8.558723   9.338763   8.540507
    35  H    3.535296   4.706868   6.617972   7.672526   6.736069
    36  O    4.033255   5.988318   7.141772   8.509679   7.622809
    37  H    4.291343   6.224772   7.052144   8.507482   7.653064
    38  H    3.816028   3.024991   3.380707   2.729654   2.900345
    39  H    2.507773   3.560536   4.910634   4.785896   4.586813
    40  H    2.634210   2.479551   4.470944   4.455448   3.999305
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.162360   0.000000
    23  C    1.526962   1.086534   0.000000
    24  H    2.197915   1.755956   1.085418   0.000000
    25  O    3.166828   4.452854   4.431374   4.996071   0.000000
    26  C    1.547707   2.797890   2.513048   2.762923   2.372447
    27  H    2.138530   2.977167   2.658822   3.676536   4.043157
    28  N    2.484499   3.542633   3.056342   2.753420   3.539776
    29  C    2.539827   4.131692   3.862149   4.220292   1.296256
    30  O    3.321809   5.125570   4.680882   4.883319   2.204531
    31  H    3.980299   5.397819   5.327044   5.882023   0.961561
    32  H    2.148516   1.757534   1.084496   1.745270   5.187227
    33  Cl   5.666750   6.844571   6.446712   6.062445   5.067368
    34  H    7.235211   8.491505   7.603545   6.905750   8.489740
    35  H    5.665801   7.296892   6.294654   5.886498   7.057462
    36  O    6.867181   8.823772   7.918225   7.728882   7.143704
    37  H    7.052777   9.092537   8.232638   8.149512   6.957922
    38  H    2.160340   2.509757   2.664548   2.949235   2.499373
    39  H    3.303629   3.940593   3.675325   3.267215   3.861059
    40  H    2.493211   3.253386   2.621968   2.033369   4.349190
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.490486   0.000000
    28  N    1.474630   4.612435   0.000000
    29  C    1.508097   3.980389   2.383141   0.000000
    30  O    2.387702   4.780644   2.635798   1.216559   0.000000
    31  H    3.213601   4.695474   4.222413   1.867734   2.296213
    32  H    3.456504   2.427990   3.985088   4.672103   5.429655
    33  Cl   4.376289   7.649417   3.391458   4.096020   3.434778
    34  H    6.933874   8.916214   5.646280   7.206890   6.464187
    35  H    5.711791   6.996766   4.802877   5.839175   5.104904
    36  O    6.625611   8.052180   5.949608   6.120218   5.034854
    37  H    6.767565   8.122533   6.252302   6.058434   4.924087
    38  H    1.084911   3.830214   2.121155   2.108741   3.159654
    39  H    2.058889   5.415998   1.009778   2.844841   3.105635
    40  H    2.053468   4.579181   1.007121   3.229245   3.506301
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.036324   0.000000
    33  Cl   5.199137   7.358155   0.000000
    34  H    8.758921   7.976967   5.110274   0.000000
    35  H    7.287498   6.506447   5.230791   2.497720   0.000000
    36  O    7.018490   8.250096   5.237812   3.962607   2.651746
    37  H    6.708883   8.584874   5.421138   4.876889   3.505792
    38  H    3.424043   3.691530   4.801075   7.763059   6.719201
    39  H    4.524477   4.683750   2.999245   5.901705   5.443843
    40  H    5.087284   3.456651   4.071843   5.402175   4.613488
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961492   0.000000
    38  H    7.645027   7.771818   0.000000
    39  H    6.497915   6.798494   2.261060   0.000000
    40  H    6.187646   6.611457   2.618977   1.611832   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.88D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.441050   -1.090211   -0.114441
      2          6           0       -3.853401   -0.871511   -0.699454
      3          6           0       -4.911121   -1.752865   -0.045201
      4          1           0       -4.613574   -2.797287   -0.053380
      5          1           0       -5.840241   -1.666610   -0.599295
      6          1           0       -5.104279   -1.460623    0.979978
      7          6           0       -4.264158    0.597856   -0.698980
      8          1           0       -3.523288    1.242076   -1.164333
      9          1           0       -4.433141    0.957909    0.312425
     10          1           0       -5.191251    0.719027   -1.248623
     11          6           0       -2.197755   -0.435736    1.224330
     12          8           0       -1.229962    0.267822    1.442357
     13          7           0       -1.375333   -0.634058   -1.028988
     14          1           0       -1.023260   -1.419805   -1.552185
     15          1           0       -1.750961    0.010696   -1.709394
     16         29           0        0.085766    0.450602   -0.081719
     17          1           0        2.401893   -1.974685    0.082875
     18          1           0        4.028365   -1.351446    1.815935
     19          1           0        5.282648   -1.128212    0.604261
     20          6           0        4.371836   -1.671279    0.839013
     21          6           0        3.316190   -1.481973   -0.244572
     22          1           0        4.717620   -1.683143   -1.878991
     23          6           0        3.785294   -2.130182   -1.545103
     24          1           0        3.066600   -2.046113   -2.354141
     25          8           0        3.766915    1.199260    1.379201
     26          6           0        2.958398    0.001576   -0.502383
     27          1           0        4.619916   -2.724739    0.908311
     28          7           0        1.716616    0.105256   -1.290901
     29          6           0        2.706438    0.762991    0.774770
     30          8           0        1.583170    0.955953    1.200271
     31          1           0        3.531978    1.659403    2.190171
     32          1           0        3.958509   -3.188170   -1.381428
     33         17           0       -0.495529    2.652446   -0.944169
     34          1           0       -3.758879   -1.200448   -1.731990
     35          1           0       -2.301530   -2.153120    0.058863
     36          8           0       -3.076585   -0.703550    2.139679
     37          1           0       -2.845068   -0.273811    2.968046
     38          1           0        3.785865    0.481037   -1.014679
     39          1           0        1.750171    0.909549   -1.900523
     40          1           0        1.617388   -0.696781   -1.891887
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5519716      0.1841939      0.1715860
 Leave Link  202 at Thu Jul 22 10:35:49 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2163.4480229376 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2743
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.37D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     153
 GePol: Fraction of low-weight points (<1% of avg)   =       5.58%
 GePol: Cavity surface area                          =    372.077 Ang**2
 GePol: Cavity volume                                =    402.337 Ang**3
 Leave Link  301 at Thu Jul 22 10:35:49 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.22D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 22 10:35:52 2021, MaxMem=  4294967296 cpu:        49.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 10:35:53 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2290.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000032   -0.000025    0.000003 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Thu Jul 22 10:35:58 2021, MaxMem=  4294967296 cpu:        69.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22572147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2712.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.54D-15 for   2009    668.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2737.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.25D-11 for   2298   2293.
 E= -2905.10123697706    
 DIIS: error= 5.39D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10123697706     IErMin= 1 ErrMin= 5.39D-05
 ErrMax= 5.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 2.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=6.07D-05 MaxDP=1.22D-02              OVMax= 4.57D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.07D-05    CP:  1.00D+00
 E= -2905.10124488370     Delta-E=       -0.000007906638 Rises=F Damp=F
 DIIS: error= 9.52D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10124488370     IErMin= 2 ErrMin= 9.52D-06
 ErrMax= 9.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-07 BMatP= 2.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.879D-01 0.109D+01
 Coeff:     -0.879D-01 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.84D-06 MaxDP=1.64D-03 DE=-7.91D-06 OVMax= 1.20D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.58D-06    CP:  1.00D+00  1.08D+00
 E= -2905.10124511480     Delta-E=       -0.000000231105 Rises=F Damp=F
 DIIS: error= 9.26D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10124511480     IErMin= 3 ErrMin= 9.26D-06
 ErrMax= 9.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-07 BMatP= 7.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.647D-01 0.549D+00 0.516D+00
 Coeff:     -0.647D-01 0.549D+00 0.516D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=1.92D-04 DE=-2.31D-07 OVMax= 5.33D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  1.00D+00  1.08D+00  9.73D-01
 E= -2905.10124520765     Delta-E=       -0.000000092850 Rises=F Damp=F
 DIIS: error= 2.61D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10124520765     IErMin= 4 ErrMin= 2.61D-06
 ErrMax= 2.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 5.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-01 0.447D-01 0.173D+00 0.793D+00
 Coeff:     -0.111D-01 0.447D-01 0.173D+00 0.793D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.73D-07 MaxDP=1.11D-04 DE=-9.29D-08 OVMax= 4.25D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.52D-07    CP:  1.00D+00  1.08D+00  1.05D+00  1.06D+00
 E= -2905.10124521823     Delta-E=       -0.000000010581 Rises=F Damp=F
 DIIS: error= 2.51D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10124521823     IErMin= 5 ErrMin= 2.51D-06
 ErrMax= 2.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-02-0.608D-01 0.225D-01 0.468D+00 0.566D+00
 Coeff:      0.362D-02-0.608D-01 0.225D-01 0.468D+00 0.566D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.90D-07 MaxDP=6.67D-05 DE=-1.06D-08 OVMax= 3.43D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.98D-07    CP:  1.00D+00  1.08D+00  1.08D+00  1.13D+00  1.08D+00
 E= -2905.10124522409     Delta-E=       -0.000000005854 Rises=F Damp=F
 DIIS: error= 2.30D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10124522409     IErMin= 6 ErrMin= 2.30D-06
 ErrMax= 2.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 1.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-02-0.155D-01-0.157D-01-0.456D-02 0.120D+00 0.914D+00
 Coeff:      0.178D-02-0.155D-01-0.157D-01-0.456D-02 0.120D+00 0.914D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=3.81D-05 DE=-5.85D-09 OVMax= 4.54D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  1.00D+00  1.08D+00  1.09D+00  1.20D+00  1.34D+00
                    CP:  1.30D+00
 E= -2905.10124522996     Delta-E=       -0.000000005875 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10124522996     IErMin= 7 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-02 0.429D-01-0.283D-01-0.396D+00-0.426D+00 0.465D+00
 Coeff-Com:  0.134D+01
 Coeff:     -0.202D-02 0.429D-01-0.283D-01-0.396D+00-0.426D+00 0.465D+00
 Coeff:      0.134D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.66D-07 MaxDP=5.34D-05 DE=-5.88D-09 OVMax= 9.59D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.38D-07    CP:  1.00D+00  1.08D+00  1.12D+00  1.30D+00  1.77D+00
                    CP:  2.18D+00  2.23D+00
 E= -2905.10124524028     Delta-E=       -0.000000010320 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10124524028     IErMin= 8 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 3.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-02 0.455D-01 0.409D-02-0.209D+00-0.394D+00-0.884D+00
 Coeff-Com:  0.664D+00 0.178D+01
 Coeff:     -0.348D-02 0.455D-01 0.409D-02-0.209D+00-0.394D+00-0.884D+00
 Coeff:      0.664D+00 0.178D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.80D-07 MaxDP=1.30D-04 DE=-1.03D-08 OVMax= 1.87D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.09D-07    CP:  1.00D+00  1.08D+00  1.15D+00  1.46D+00  2.52D+00
                    CP:  3.00D+00  3.00D+00  2.82D+00
 E= -2905.10124525468     Delta-E=       -0.000000014395 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10124525468     IErMin= 9 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 2.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.152D-01 0.256D-01 0.230D+00 0.193D+00-0.823D+00
 Coeff-Com: -0.777D+00 0.770D+00 0.140D+01
 Coeff:      0.124D-03-0.152D-01 0.256D-01 0.230D+00 0.193D+00-0.823D+00
 Coeff:     -0.777D+00 0.770D+00 0.140D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.38D-07 MaxDP=9.57D-05 DE=-1.44D-08 OVMax= 1.89D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.13D-07    CP:  1.00D+00  1.07D+00  1.19D+00  1.60D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00
 E= -2905.10124526159     Delta-E=       -0.000000006910 Rises=F Damp=F
 DIIS: error= 4.68D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10124526159     IErMin=10 ErrMin= 4.68D-07
 ErrMax= 4.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 9.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.917D-03-0.165D-01 0.715D-02 0.118D+00 0.167D+00-0.436D-01
 Coeff-Com: -0.371D+00-0.240D+00 0.423D+00 0.956D+00
 Coeff:      0.917D-03-0.165D-01 0.715D-02 0.118D+00 0.167D+00-0.436D-01
 Coeff:     -0.371D+00-0.240D+00 0.423D+00 0.956D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=2.96D-05 DE=-6.91D-09 OVMax= 5.71D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.33D-08    CP:  1.00D+00  1.07D+00  1.21D+00  1.64D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.32D+00
 E= -2905.10124526228     Delta-E=       -0.000000000697 Rises=F Damp=F
 DIIS: error= 3.30D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10124526228     IErMin=11 ErrMin= 3.30D-07
 ErrMax= 3.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-11 BMatP= 1.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03-0.875D-03-0.242D-02-0.125D-01 0.363D-02 0.113D+00
 Coeff-Com:  0.498D-01-0.156D+00-0.142D+00 0.179D+00 0.968D+00
 Coeff:      0.159D-03-0.875D-03-0.242D-02-0.125D-01 0.363D-02 0.113D+00
 Coeff:      0.498D-01-0.156D+00-0.142D+00 0.179D+00 0.968D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.95D-08 MaxDP=6.75D-06 DE=-6.97D-10 OVMax= 1.34D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.98D-08    CP:  1.00D+00  1.07D+00  1.21D+00  1.65D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  1.40D+00
                    CP:  1.27D+00
 E= -2905.10124526246     Delta-E=       -0.000000000172 Rises=F Damp=F
 DIIS: error= 3.20D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10124526246     IErMin=12 ErrMin= 3.20D-07
 ErrMax= 3.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-11 BMatP= 7.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-03 0.690D-02-0.379D-02-0.528D-01-0.695D-01 0.467D-01
 Coeff-Com:  0.165D+00 0.687D-01-0.217D+00-0.355D+00 0.238D+00 0.117D+01
 Coeff:     -0.360D-03 0.690D-02-0.379D-02-0.528D-01-0.695D-01 0.467D-01
 Coeff:      0.165D+00 0.687D-01-0.217D+00-0.355D+00 0.238D+00 0.117D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.46D-08 MaxDP=7.00D-06 DE=-1.72D-10 OVMax= 1.02D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  1.00D+00  1.07D+00  1.21D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.45D+00
                    CP:  1.56D+00  1.75D+00
 E= -2905.10124526250     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 2.82D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10124526250     IErMin=13 ErrMin= 2.82D-07
 ErrMax= 2.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 5.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.872D-04-0.144D-02 0.430D-02 0.387D-01 0.286D-01-0.166D+00
 Coeff-Com: -0.148D+00 0.179D+00 0.289D+00-0.785D-01-0.147D+01-0.642D+00
 Coeff-Com:  0.297D+01
 Coeff:     -0.872D-04-0.144D-02 0.430D-02 0.387D-01 0.286D-01-0.166D+00
 Coeff:     -0.148D+00 0.179D+00 0.289D+00-0.785D-01-0.147D+01-0.642D+00
 Coeff:      0.297D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=1.50D-05 DE=-4.55D-11 OVMax= 2.43D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.61D-08    CP:  1.00D+00  1.07D+00  1.22D+00  1.69D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00
 E= -2905.10124526285     Delta-E=       -0.000000000345 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10124526285     IErMin=14 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 4.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-03-0.530D-02 0.420D-02 0.525D-01 0.593D-01-0.962D-01
 Coeff-Com: -0.185D+00 0.309D-01 0.273D+00 0.225D+00-0.817D+00-0.111D+01
 Coeff-Com:  0.136D+01 0.121D+01
 Coeff:      0.204D-03-0.530D-02 0.420D-02 0.525D-01 0.593D-01-0.962D-01
 Coeff:     -0.185D+00 0.309D-01 0.273D+00 0.225D+00-0.817D+00-0.111D+01
 Coeff:      0.136D+01 0.121D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.52D-08 MaxDP=9.82D-06 DE=-3.45D-10 OVMax= 1.81D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.17D-08    CP:  1.00D+00  1.07D+00  1.23D+00  1.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  2.60D+00  3.00D+00  3.00D+00  2.01D+00
 E= -2905.10124526306     Delta-E=       -0.000000000211 Rises=F Damp=F
 DIIS: error= 4.37D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10124526306     IErMin=15 ErrMin= 4.37D-08
 ErrMax= 4.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-12 BMatP= 1.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-03-0.222D-02 0.700D-03 0.143D-01 0.205D-01 0.849D-02
 Coeff-Com: -0.499D-01-0.431D-01 0.451D-01 0.149D+00 0.620D-01-0.380D+00
 Coeff-Com: -0.256D+00 0.623D+00 0.808D+00
 Coeff:      0.130D-03-0.222D-02 0.700D-03 0.143D-01 0.205D-01 0.849D-02
 Coeff:     -0.499D-01-0.431D-01 0.451D-01 0.149D+00 0.620D-01-0.380D+00
 Coeff:     -0.256D+00 0.623D+00 0.808D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=4.27D-06 DE=-2.11D-10 OVMax= 5.99D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.24D-09    CP:  1.00D+00  1.07D+00  1.23D+00  1.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  2.73D+00  3.00D+00  3.00D+00  2.37D+00  1.33D+00
 E= -2905.10124526294     Delta-E=        0.000000000118 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2905.10124526306     IErMin=16 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-13 BMatP= 4.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-05 0.500D-03-0.825D-03-0.727D-02-0.732D-02 0.280D-01
 Coeff-Com:  0.250D-01-0.223D-01-0.502D-01-0.276D-02 0.214D+00 0.120D+00
 Coeff-Com: -0.396D+00-0.647D-01 0.275D+00 0.888D+00
 Coeff:     -0.407D-05 0.500D-03-0.825D-03-0.727D-02-0.732D-02 0.280D-01
 Coeff:      0.250D-01-0.223D-01-0.502D-01-0.276D-02 0.214D+00 0.120D+00
 Coeff:     -0.396D+00-0.647D-01 0.275D+00 0.888D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.63D-09 MaxDP=1.37D-06 DE= 1.18D-10 OVMax= 1.56D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.60D-09    CP:  1.00D+00  1.07D+00  1.23D+00  1.72D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  2.75D+00  3.00D+00  3.00D+00  2.46D+00  1.41D+00
                    CP:  1.41D+00
 E= -2905.10124526303     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 4.25D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2905.10124526306     IErMin=17 ErrMin= 4.25D-09
 ErrMax= 4.25D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 7.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-04 0.611D-03-0.485D-03-0.525D-02-0.690D-02 0.929D-02
 Coeff-Com:  0.171D-01 0.105D-02-0.263D-01-0.287D-01 0.646D-01 0.108D+00
 Coeff-Com: -0.882D-01-0.137D+00-0.541D-01 0.301D+00 0.845D+00
 Coeff:     -0.267D-04 0.611D-03-0.485D-03-0.525D-02-0.690D-02 0.929D-02
 Coeff:      0.171D-01 0.105D-02-0.263D-01-0.287D-01 0.646D-01 0.108D+00
 Coeff:     -0.882D-01-0.137D+00-0.541D-01 0.301D+00 0.845D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.16D-09 MaxDP=7.53D-07 DE=-8.82D-11 OVMax= 3.22D-07

 Error on total polarization charges =  0.01699
 SCF Done:  E(UBHandHLYP) =  -2905.10124526     A.U. after   17 cycles
            NFock= 17  Conv=0.32D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900689787494D+03 PE=-1.120076339937D+04 EE= 3.231524343672D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 22 10:46:21 2021, MaxMem=  4294967296 cpu:      8680.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10128649D+03


 **** Warning!!: The largest beta MO coefficient is  0.10158935D+03

 Leave Link  801 at Thu Jul 22 10:46:21 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 22 10:46:25 2021, MaxMem=  4294967296 cpu:        51.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 10:46:25 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 11:04:05 2021, MaxMem=  4294967296 cpu:     14461.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 1.46D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.32D+01 6.41D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 8.05D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.68D-03 4.32D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.80D-05 6.19D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.13D-07 5.15D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.65D-09 4.94D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.90D-11 3.01D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.40D-13 2.10D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.23D-15 3.35D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.02D-16 1.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 12:44:39 2021, MaxMem=  4294967296 cpu:     81101.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Thu Jul 22 12:45:16 2021, MaxMem=  4294967296 cpu:       553.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 12:45:16 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 12:55:57 2021, MaxMem=  4294967296 cpu:      9597.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.27195908D+00-4.62810493D+00 6.76784378D-02
 Polarizability= 2.38759723D+02 3.39289103D+00 2.08130506D+02
                 3.20390942D-01 3.40999187D+00 2.04149422D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000500    0.000003520    0.000002506
      2        6          -0.000000412    0.000003112    0.000001998
      3        6          -0.000001380    0.000006779    0.000005275
      4        1          -0.000002687    0.000006383    0.000008570
      5        1          -0.000001446    0.000006136    0.000005170
      6        1          -0.000000686    0.000010363    0.000004298
      7        6           0.000001475    0.000003868   -0.000002623
      8        1           0.000001864    0.000001212   -0.000005541
      9        1           0.000002221    0.000007043   -0.000003872
     10        1           0.000001395    0.000003173   -0.000002783
     11        6           0.000000734    0.000007834   -0.000000207
     12        8           0.000001190    0.000006533   -0.000002499
     13        7          -0.000000667   -0.000001580    0.000001196
     14        1          -0.000001065   -0.000003475    0.000003336
     15        1           0.000000078   -0.000002616   -0.000001107
     16       29           0.000000960    0.000000710   -0.000004142
     17        1          -0.000001397   -0.000002384    0.000003647
     18        1          -0.000000307    0.000001148    0.000001266
     19        1          -0.000000558   -0.000004545    0.000000323
     20        6          -0.000000994   -0.000002379    0.000002192
     21        6          -0.000001632   -0.000004593    0.000002001
     22        1          -0.000001929   -0.000011618    0.000002271
     23        6          -0.000002197   -0.000009493    0.000003978
     24        1          -0.000002400   -0.000010783    0.000004120
     25        8           0.000002861    0.000000132   -0.000007139
     26        6           0.000000917   -0.000004917   -0.000002741
     27        1          -0.000002387   -0.000002450    0.000005726
     28        7           0.000001065   -0.000006630   -0.000002451
     29        6           0.000001664   -0.000000800   -0.000005253
     30        8           0.000002228    0.000002270   -0.000005207
     31        1           0.000003482    0.000003233   -0.000008288
     32        1          -0.000003791   -0.000009185    0.000007345
     33       17           0.000003795   -0.000001721   -0.000010433
     34        1          -0.000001119   -0.000000220    0.000002960
     35        1          -0.000001944    0.000003568    0.000005888
     36        8           0.000000622    0.000011758    0.000001033
     37        1           0.000001514    0.000014085   -0.000000246
     38        1           0.000001141   -0.000007610   -0.000004663
     39        1           0.000001360   -0.000008043   -0.000005267
     40        1          -0.000001070   -0.000007820   -0.000000638
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014085 RMS     0.000004548
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 12:55:57 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000001186 RMS     0.000000288
 Search for a local minimum.
 Step number   8 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28806D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.53D-08 DEPred=-2.22D-08 R= 2.04D+00
 Trust test= 2.04D+00 RLast= 1.42D-02 DXMaxT set to 1.06D-01
 ITU=  0  0 -1 -1  1 -1  1  0
     Eigenvalues ---    0.00019   0.00140   0.00200   0.00231   0.00265
     Eigenvalues ---    0.00298   0.00311   0.00342   0.00369   0.00404
     Eigenvalues ---    0.00498   0.00710   0.00863   0.01179   0.01346
     Eigenvalues ---    0.01612   0.01792   0.02031   0.02063   0.02888
     Eigenvalues ---    0.03182   0.03331   0.03571   0.03585   0.03841
     Eigenvalues ---    0.03895   0.04196   0.04338   0.04435   0.04573
     Eigenvalues ---    0.04600   0.04647   0.04729   0.04735   0.04786
     Eigenvalues ---    0.04845   0.04862   0.04882   0.04909   0.04963
     Eigenvalues ---    0.05049   0.05170   0.05226   0.05320   0.05437
     Eigenvalues ---    0.05459   0.05752   0.05909   0.06443   0.07582
     Eigenvalues ---    0.08181   0.09207   0.09714   0.12667   0.12733
     Eigenvalues ---    0.12910   0.13070   0.13170   0.13397   0.13859
     Eigenvalues ---    0.14418   0.14592   0.15225   0.15370   0.15731
     Eigenvalues ---    0.15835   0.16089   0.16162   0.17002   0.17645
     Eigenvalues ---    0.19096   0.19500   0.19641   0.20214   0.21379
     Eigenvalues ---    0.22381   0.24199   0.24930   0.27512   0.27804
     Eigenvalues ---    0.30170   0.30516   0.31328   0.31607   0.31829
     Eigenvalues ---    0.32266   0.33691   0.34295   0.34974   0.35008
     Eigenvalues ---    0.35016   0.35092   0.35188   0.35283   0.35318
     Eigenvalues ---    0.35390   0.35662   0.35702   0.36039   0.36123
     Eigenvalues ---    0.36213   0.36248   0.36488   0.37048   0.46904
     Eigenvalues ---    0.46927   0.47722   0.47942   0.49932   0.50400
     Eigenvalues ---    0.54981   0.55055   0.80072   0.81444
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-8.71436762D-11.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.57D-07 SmlDif=  1.00D-05
 RMS Error=  0.2982670683D-05 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.70333    0.46704   -0.19627    0.01938    0.00652
 Iteration  1 RMS(Cart)=  0.00025416 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000003
 ITry= 1 IFail=0 DXMaxC= 1.25D-03 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91827   0.00000   0.00000   0.00000   0.00000   2.91827
    R2        2.85332   0.00000   0.00000   0.00000   0.00000   2.85332
    R3        2.79029   0.00000   0.00000   0.00000   0.00000   2.79029
    R4        2.05214   0.00000   0.00000   0.00000   0.00000   2.05214
    R5        2.88058   0.00000   0.00000   0.00000   0.00000   2.88058
    R6        2.88316   0.00000   0.00000   0.00000   0.00000   2.88316
    R7        2.05560   0.00000   0.00000   0.00000   0.00000   2.05560
    R8        2.05226   0.00000   0.00000   0.00000   0.00000   2.05226
    R9        2.05079   0.00000   0.00000   0.00000   0.00000   2.05079
   R10        2.04729   0.00000   0.00000   0.00000   0.00000   2.04729
   R11        2.05317   0.00000   0.00000   0.00000   0.00000   2.05317
   R12        2.05375   0.00000   0.00000   0.00000   0.00000   2.05375
   R13        2.04954   0.00000   0.00000   0.00000   0.00000   2.04954
   R14        2.29829   0.00000   0.00000   0.00000   0.00000   2.29829
   R15        2.45077   0.00000   0.00000   0.00000   0.00000   2.45077
   R16        3.82050   0.00000  -0.00004  -0.00001  -0.00005   3.82045
   R17        1.90393   0.00000   0.00000   0.00000   0.00000   1.90393
   R18        1.90830   0.00000   0.00000   0.00000   0.00000   1.90830
   R19        3.87676   0.00000   0.00004   0.00001   0.00005   3.87681
   R20        3.89167   0.00000  -0.00002   0.00000  -0.00001   3.89166
   R21        3.84553   0.00000   0.00007   0.00001   0.00008   3.84561
   R22        4.60172   0.00000  -0.00004   0.00000  -0.00004   4.60169
   R23        2.05792   0.00000   0.00000   0.00000   0.00000   2.05791
   R24        2.04810   0.00000   0.00000   0.00000   0.00000   2.04810
   R25        2.05243   0.00000   0.00000   0.00000   0.00000   2.05243
   R26        2.88106   0.00000   0.00000   0.00000   0.00000   2.88106
   R27        2.04939   0.00000   0.00000   0.00000   0.00000   2.04940
   R28        2.88554   0.00000   0.00000   0.00000   0.00000   2.88554
   R29        2.92474   0.00000   0.00000   0.00000   0.00000   2.92474
   R30        2.05325   0.00000   0.00000   0.00000   0.00000   2.05325
   R31        2.05114   0.00000   0.00000   0.00000   0.00000   2.05114
   R32        2.04940   0.00000   0.00000   0.00000   0.00000   2.04940
   R33        2.44957   0.00000   0.00000   0.00000   0.00000   2.44957
   R34        1.81709   0.00000   0.00000   0.00000   0.00000   1.81709
   R35        2.78665   0.00000   0.00000   0.00000   0.00000   2.78665
   R36        2.84989   0.00000   0.00000   0.00000   0.00000   2.84989
   R37        2.05018   0.00000   0.00000   0.00000   0.00000   2.05018
   R38        1.90820   0.00000   0.00000   0.00000   0.00000   1.90821
   R39        1.90318   0.00000   0.00000   0.00000   0.00000   1.90319
   R40        2.29896   0.00000   0.00000   0.00000   0.00000   2.29896
   R41        1.81696   0.00000   0.00000   0.00000   0.00000   1.81696
    A1        2.00630   0.00000  -0.00002   0.00000  -0.00002   2.00628
    A2        1.96244   0.00000  -0.00001   0.00000  -0.00001   1.96243
    A3        1.89291   0.00000   0.00000   0.00000   0.00000   1.89291
    A4        1.87441   0.00000   0.00001   0.00000   0.00001   1.87442
    A5        1.83595   0.00000   0.00001   0.00000   0.00001   1.83596
    A6        1.88440   0.00000   0.00001   0.00000   0.00002   1.88442
    A7        1.97157   0.00000   0.00000   0.00000   0.00000   1.97157
    A8        1.96329   0.00000   0.00000   0.00000   0.00000   1.96329
    A9        1.81037   0.00000   0.00000   0.00000   0.00000   1.81037
   A10        1.94969   0.00000   0.00000   0.00000   0.00000   1.94969
   A11        1.86802   0.00000   0.00000   0.00000   0.00000   1.86802
   A12        1.89117   0.00000   0.00000   0.00000   0.00000   1.89117
   A13        1.94196   0.00000   0.00000   0.00000   0.00000   1.94196
   A14        1.90601   0.00000   0.00000   0.00000   0.00000   1.90601
   A15        1.95400   0.00000   0.00000   0.00000   0.00000   1.95400
   A16        1.88301   0.00000   0.00000   0.00000   0.00000   1.88301
   A17        1.89167   0.00000   0.00000   0.00000   0.00000   1.89167
   A18        1.88501   0.00000   0.00000   0.00000   0.00000   1.88500
   A19        1.96853   0.00000   0.00000   0.00000   0.00000   1.96853
   A20        1.94037   0.00000   0.00000   0.00000   0.00000   1.94036
   A21        1.91514   0.00000   0.00000   0.00000   0.00000   1.91514
   A22        1.88408   0.00000   0.00000   0.00000   0.00000   1.88408
   A23        1.87505   0.00000   0.00000   0.00000   0.00000   1.87505
   A24        1.87728   0.00000   0.00000   0.00000   0.00000   1.87727
   A25        2.13876   0.00000   0.00000   0.00000   0.00000   2.13876
   A26        2.01208   0.00000   0.00000   0.00000   0.00000   2.01208
   A27        2.13195   0.00000   0.00000   0.00000   0.00000   2.13195
   A28        2.02087   0.00000   0.00001   0.00001   0.00002   2.02089
   A29        1.91020   0.00000  -0.00001   0.00001   0.00000   1.91020
   A30        1.92420   0.00000   0.00000   0.00000   0.00000   1.92420
   A31        1.97293   0.00000  -0.00001   0.00000  -0.00001   1.97293
   A32        1.85254   0.00000   0.00000   0.00000   0.00000   1.85255
   A33        1.98585   0.00000  -0.00003  -0.00002  -0.00005   1.98580
   A34        1.81158   0.00000   0.00006   0.00001   0.00006   1.81165
   A35        1.40684   0.00000   0.00001   0.00000   0.00000   1.40685
   A36        2.80185   0.00000   0.00009   0.00004   0.00013   2.80199
   A37        1.59722   0.00000  -0.00001  -0.00003  -0.00003   1.59719
   A38        1.76541   0.00000  -0.00006  -0.00001  -0.00007   1.76534
   A39        1.77647   0.00000  -0.00002   0.00003   0.00001   1.77648
   A40        2.81227   0.00000  -0.00021  -0.00004  -0.00025   2.81202
   A41        1.71582   0.00000   0.00014   0.00002   0.00016   1.71598
   A42        1.39877   0.00000  -0.00002   0.00000  -0.00002   1.39876
   A43        1.70390   0.00000  -0.00004  -0.00004  -0.00008   1.70382
   A44        1.74592   0.00000   0.00008   0.00001   0.00009   1.74601
   A45        1.88918   0.00000   0.00000   0.00000   0.00000   1.88918
   A46        1.96554   0.00000   0.00000   0.00000   0.00000   1.96554
   A47        1.87712   0.00000   0.00000   0.00000   0.00000   1.87712
   A48        1.94438   0.00000   0.00000   0.00000   0.00000   1.94438
   A49        1.88356   0.00000   0.00000   0.00000   0.00000   1.88356
   A50        1.90120   0.00000   0.00000   0.00000   0.00000   1.90120
   A51        1.88751   0.00000   0.00000   0.00000   0.00000   1.88751
   A52        1.89859   0.00000   0.00000   0.00000   0.00000   1.89859
   A53        1.86470   0.00000   0.00000   0.00000   0.00000   1.86470
   A54        1.91762   0.00000   0.00000   0.00000   0.00000   1.91762
   A55        1.97957   0.00000   0.00000   0.00000   0.00000   1.97957
   A56        1.91352   0.00000  -0.00001   0.00000   0.00000   1.91352
   A57        1.92910   0.00000   0.00000   0.00000   0.00000   1.92909
   A58        1.98072   0.00000   0.00000  -0.00001   0.00000   1.98072
   A59        1.91204   0.00000   0.00000   0.00000   0.00000   1.91204
   A60        1.88309   0.00000   0.00000   0.00000   0.00000   1.88309
   A61        1.88673   0.00000   0.00000   0.00000   0.00000   1.88673
   A62        1.86901   0.00000   0.00000   0.00000   0.00000   1.86901
   A63        1.93310   0.00000   0.00000   0.00000   0.00000   1.93310
   A64        1.92958   0.00000   0.00000   0.00000   0.00000   1.92958
   A65        1.96223   0.00000   0.00002   0.00000   0.00001   1.96224
   A66        1.90282   0.00000   0.00000   0.00000   0.00000   1.90282
   A67        1.85110   0.00000  -0.00001   0.00000  -0.00001   1.85109
   A68        1.93767   0.00000   0.00000   0.00000   0.00000   1.93767
   A69        1.87988   0.00000   0.00000   0.00000   0.00000   1.87988
   A70        1.94410   0.00000   0.00001   0.00000   0.00001   1.94411
   A71        1.82061   0.00000  -0.00005   0.00000  -0.00005   1.82056
   A72        1.98876   0.00000   0.00004   0.00000   0.00004   1.98880
   A73        1.92927   0.00000  -0.00001   0.00000  -0.00001   1.92926
   A74        1.92417   0.00000   0.00001   0.00000   0.00001   1.92418
   A75        1.85180   0.00000  -0.00001   0.00000  -0.00001   1.85179
   A76        2.01321   0.00000  -0.00001   0.00000  -0.00001   2.01321
   A77        2.13993   0.00000   0.00000   0.00000   0.00000   2.13993
   A78        2.13003   0.00000   0.00000   0.00000   0.00000   2.13004
   A79        2.00389   0.00000  -0.00001   0.00000  -0.00001   2.00388
   A80        1.93116   0.00000   0.00000   0.00000   0.00000   1.93116
    D1       -1.35014   0.00000   0.00001   0.00001   0.00003  -1.35011
    D2        0.87697   0.00000   0.00001   0.00001   0.00002   0.87699
    D3        2.91674   0.00000   0.00001   0.00001   0.00003   2.91677
    D4        2.78118   0.00000   0.00002   0.00002   0.00004   2.78121
    D5       -1.27491   0.00000   0.00002   0.00001   0.00004  -1.27487
    D6        0.76487   0.00000   0.00002   0.00002   0.00004   0.76491
    D7        0.69865   0.00000   0.00001   0.00001   0.00002   0.69867
    D8        2.92575   0.00000   0.00001   0.00001   0.00002   2.92577
    D9       -1.31766   0.00000   0.00001   0.00001   0.00002  -1.31763
   D10       -2.26133   0.00000   0.00012   0.00001   0.00014  -2.26119
   D11        0.90975   0.00000   0.00011   0.00001   0.00013   0.90988
   D12       -0.06322   0.00000   0.00011   0.00001   0.00012  -0.06311
   D13        3.10785   0.00000   0.00010   0.00001   0.00011   3.10796
   D14        1.94108   0.00000   0.00013   0.00001   0.00014   1.94123
   D15       -1.17102   0.00000   0.00012   0.00001   0.00013  -1.17089
   D16       -1.69299   0.00000  -0.00025  -0.00004  -0.00029  -1.69329
   D17        0.33844   0.00000  -0.00026  -0.00003  -0.00029   0.33815
   D18        2.35717   0.00000  -0.00019  -0.00002  -0.00021   2.35696
   D19        2.36625   0.00000  -0.00023  -0.00004  -0.00027   2.36598
   D20       -1.88550   0.00000  -0.00024  -0.00003  -0.00026  -1.88577
   D21        0.13323   0.00000  -0.00017  -0.00002  -0.00019   0.13304
   D22        0.39449   0.00000  -0.00025  -0.00004  -0.00029   0.39420
   D23        2.42592   0.00000  -0.00026  -0.00003  -0.00028   2.42564
   D24       -1.83853   0.00000  -0.00019  -0.00002  -0.00021  -1.83874
   D25       -0.91179   0.00000   0.00001   0.00000   0.00000  -0.91178
   D26       -2.98851   0.00000   0.00001   0.00000   0.00000  -2.98851
   D27        1.20798   0.00000   0.00001   0.00000   0.00001   1.20799
   D28        3.13718   0.00000   0.00001   0.00000   0.00001   3.13718
   D29        1.06045   0.00000   0.00001   0.00000   0.00001   1.06046
   D30       -1.02624   0.00000   0.00001   0.00000   0.00001  -1.02623
   D31        1.06977   0.00000   0.00000   0.00000   0.00000   1.06977
   D32       -1.00695   0.00000   0.00000   0.00000   0.00000  -1.00695
   D33       -3.09364   0.00000   0.00000   0.00000   0.00000  -3.09364
   D34        0.90590   0.00000   0.00001   0.00000   0.00001   0.90591
   D35       -1.21318   0.00000   0.00001   0.00000   0.00001  -1.21317
   D36        2.99554   0.00000   0.00002   0.00000   0.00001   2.99555
   D37       -3.13865   0.00000   0.00001   0.00000   0.00001  -3.13864
   D38        1.02546   0.00000   0.00001   0.00000   0.00001   1.02547
   D39       -1.04901   0.00000   0.00002   0.00000   0.00001  -1.04900
   D40       -1.08510   0.00000   0.00002   0.00000   0.00001  -1.08509
   D41        3.07901   0.00000   0.00002   0.00000   0.00001   3.07902
   D42        1.00454   0.00000   0.00002   0.00000   0.00002   1.00455
   D43       -0.04258   0.00000   0.00001   0.00000   0.00002  -0.04256
   D44        3.06752   0.00000   0.00002   0.00001   0.00003   3.06755
   D45        3.11468   0.00000   0.00001   0.00000   0.00002   3.11469
   D46        0.00244   0.00000   0.00001   0.00000   0.00001   0.00245
   D47        0.09459   0.00000  -0.00009  -0.00001  -0.00010   0.09449
   D48       -1.62993   0.00000  -0.00007  -0.00011  -0.00018  -1.63011
   D49       -2.74616   0.00000   0.00014   0.00002   0.00016  -2.74600
   D50        1.78234   0.00000   0.00006   0.00001   0.00007   1.78242
   D51       -0.12605   0.00000   0.00015   0.00002   0.00017  -0.12588
   D52        2.67245   0.00000   0.00024   0.00006   0.00030   2.67276
   D53        1.03186   0.00000   0.00046  -0.00003   0.00043   1.03229
   D54       -1.87166   0.00000   0.00023   0.00003   0.00026  -1.87140
   D55       -2.31898   0.00000   0.00019   0.00002   0.00022  -2.31876
   D56        0.47952   0.00000   0.00029   0.00007   0.00036   0.47988
   D57       -1.16107   0.00000   0.00050  -0.00002   0.00048  -1.16059
   D58        2.21859   0.00000   0.00027   0.00004   0.00031   2.21890
   D59        1.95880   0.00000   0.00018   0.00002   0.00020   1.95900
   D60       -1.52589   0.00000   0.00027   0.00007   0.00034  -1.52555
   D61        3.11670   0.00000   0.00049  -0.00002   0.00047   3.11717
   D62        0.21318   0.00000   0.00026   0.00004   0.00030   0.21348
   D63       -0.84792   0.00000   0.00029   0.00014   0.00043  -0.84750
   D64       -2.92943   0.00000   0.00032   0.00013   0.00046  -2.92897
   D65        1.34236   0.00000   0.00035   0.00013   0.00048   1.34284
   D66       -2.50878   0.00000   0.00029   0.00003   0.00032  -2.50846
   D67        1.69291   0.00000   0.00032   0.00003   0.00035   1.69326
   D68       -0.31849   0.00000   0.00034   0.00003   0.00037  -0.31812
   D69        0.29922   0.00000   0.00007   0.00000   0.00006   0.29928
   D70       -1.78229   0.00000   0.00010  -0.00001   0.00009  -1.78219
   D71        2.48950   0.00000   0.00012  -0.00001   0.00012   2.48962
   D72        2.02580   0.00000   0.00015   0.00002   0.00017   2.02597
   D73       -0.05571   0.00000   0.00019   0.00002   0.00020  -0.05550
   D74       -2.06710   0.00000   0.00021   0.00002   0.00022  -2.06688
   D75        2.75132   0.00000   0.00005   0.00006   0.00011   2.75143
   D76        1.62229   0.00000  -0.00024   0.00010  -0.00014   1.62216
   D77       -0.08150   0.00000  -0.00007   0.00000  -0.00006  -0.08157
   D78       -1.75855   0.00000  -0.00001   0.00004   0.00004  -1.75852
   D79       -0.93150   0.00000  -0.00002  -0.00001  -0.00003  -0.93153
   D80       -3.00149   0.00000  -0.00002   0.00000  -0.00002  -3.00152
   D81        1.13334   0.00000  -0.00002  -0.00001  -0.00002   1.13332
   D82       -3.05801   0.00000  -0.00002  -0.00001  -0.00003  -3.05804
   D83        1.15519   0.00000  -0.00002   0.00000  -0.00003   1.15516
   D84       -0.99317   0.00000  -0.00002  -0.00001  -0.00002  -0.99319
   D85        1.14937   0.00000  -0.00002  -0.00001  -0.00003   1.14934
   D86       -0.92062   0.00000  -0.00002   0.00000  -0.00003  -0.92065
   D87       -3.06898   0.00000  -0.00002  -0.00001  -0.00002  -3.06900
   D88       -3.10577   0.00000   0.00001   0.00000   0.00001  -3.10576
   D89        1.05925   0.00000   0.00001   0.00000   0.00002   1.05927
   D90       -1.02854   0.00000   0.00001   0.00000   0.00002  -1.02853
   D91       -1.04263   0.00000   0.00001   0.00000   0.00001  -1.04262
   D92        3.12240   0.00000   0.00001   0.00000   0.00001   3.12241
   D93        1.03460   0.00000   0.00001   0.00000   0.00001   1.03462
   D94        1.14409   0.00000   0.00001   0.00000   0.00001   1.14410
   D95       -0.97407   0.00000   0.00001   0.00000   0.00002  -0.97406
   D96       -3.06187   0.00000   0.00001   0.00000   0.00002  -3.06185
   D97       -0.81274   0.00000   0.00004   0.00000   0.00004  -0.81270
   D98        1.25236   0.00000   0.00004   0.00000   0.00004   1.25240
   D99       -2.94749   0.00000   0.00005   0.00000   0.00004  -2.94745
   D100      -2.89072   0.00000   0.00004   0.00000   0.00004  -2.89069
   D101      -0.82562   0.00000   0.00004   0.00000   0.00004  -0.82558
   D102       1.25771   0.00000   0.00004   0.00000   0.00004   1.25775
   D103       1.24185   0.00000   0.00004  -0.00001   0.00004   1.24189
   D104      -2.97623   0.00000   0.00004   0.00000   0.00004  -2.97619
   D105      -0.89289   0.00000   0.00005  -0.00001   0.00004  -0.89285
   D106      -3.12403   0.00000  -0.00001   0.00000  -0.00001  -3.12404
   D107       0.02270   0.00000   0.00000   0.00000   0.00000   0.02270
   D108       1.70650   0.00000  -0.00005   0.00000  -0.00005   1.70645
   D109      -2.56109   0.00000  -0.00010   0.00000  -0.00010  -2.56120
   D110      -0.51922   0.00000  -0.00012   0.00000  -0.00011  -0.51933
   D111      -0.42522   0.00000  -0.00006   0.00000  -0.00006  -0.42528
   D112       1.59037   0.00000  -0.00012   0.00000  -0.00011   1.59026
   D113      -2.65094   0.00000  -0.00013   0.00000  -0.00013  -2.65107
   D114      -2.46249   0.00000  -0.00005   0.00000  -0.00005  -2.46254
   D115      -0.44689   0.00000  -0.00011   0.00000  -0.00011  -0.44700
   D116       1.59498   0.00000  -0.00012   0.00000  -0.00012   1.59486
   D117       1.44172   0.00000   0.00001   0.00000   0.00001   1.44173
   D118      -1.70497   0.00000   0.00000   0.00000   0.00000  -1.70498
   D119      -2.73069   0.00000   0.00001   0.00000   0.00001  -2.73068
   D120       0.40580   0.00000   0.00000   0.00000   0.00000   0.40580
   D121      -0.65494   0.00000   0.00000   0.00000   0.00000  -0.65493
   D122       2.48155   0.00000  -0.00001   0.00000  -0.00001   2.48155
   D123       2.96843   0.00000   0.00004   0.00000   0.00004   2.96847
   D124      -0.16769   0.00000   0.00005   0.00000   0.00005  -0.16764
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.001254     0.001800     YES
 RMS     Displacement     0.000254     0.001200     YES
 Predicted change in Energy=-1.005193D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5443         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5099         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4766         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0859         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5243         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5257         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0878         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.086          -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0852         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0834         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0865         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0868         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0846         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2162         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.2969         -DE/DX =    0.0                 !
 ! R16   R(12,16)                2.0217         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0075         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0098         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0515         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.0594         -DE/DX =    0.0                 !
 ! R21   R(16,30)                2.035          -DE/DX =    0.0                 !
 ! R22   R(16,33)                2.4351         -DE/DX =    0.0                 !
 ! R23   R(17,21)                1.089          -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.0838         -DE/DX =    0.0                 !
 ! R25   R(19,20)                1.0861         -DE/DX =    0.0                 !
 ! R26   R(20,21)                1.5246         -DE/DX =    0.0                 !
 ! R27   R(20,27)                1.0845         -DE/DX =    0.0                 !
 ! R28   R(21,23)                1.527          -DE/DX =    0.0                 !
 ! R29   R(21,26)                1.5477         -DE/DX =    0.0                 !
 ! R30   R(22,23)                1.0865         -DE/DX =    0.0                 !
 ! R31   R(23,24)                1.0854         -DE/DX =    0.0                 !
 ! R32   R(23,32)                1.0845         -DE/DX =    0.0                 !
 ! R33   R(25,29)                1.2963         -DE/DX =    0.0                 !
 ! R34   R(25,31)                0.9616         -DE/DX =    0.0                 !
 ! R35   R(26,28)                1.4746         -DE/DX =    0.0                 !
 ! R36   R(26,29)                1.5081         -DE/DX =    0.0                 !
 ! R37   R(26,38)                1.0849         -DE/DX =    0.0                 !
 ! R38   R(28,39)                1.0098         -DE/DX =    0.0                 !
 ! R39   R(28,40)                1.0071         -DE/DX =    0.0                 !
 ! R40   R(29,30)                1.2166         -DE/DX =    0.0                 !
 ! R41   R(36,37)                0.9615         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             114.9526         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.4396         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.4558         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.3957         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            105.1921         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            107.9684         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9627         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.4885         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.7267         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.7091         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             107.0294         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             108.3558         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.2662         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.2066         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.9562         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8883         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3848         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              108.0028         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7883         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.1748         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.7292         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              107.9498         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.4324         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.56           -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            122.5419         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            115.2838         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           122.1519         -DE/DX =    0.0                 !
 ! A28   A(11,12,16)           115.7871         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            109.4464         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            110.2488         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            113.0408         -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           106.1429         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           113.7809         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           103.796          -DE/DX =    0.0                 !
 ! A35   A(12,16,13)            80.6063         -DE/DX =    0.0                 !
 ! A36   A(12,16,28)           160.5344         -DE/DX =    0.0                 !
 ! A37   A(12,16,30)            91.5139         -DE/DX =    0.0                 !
 ! A38   A(12,16,33)           101.1504         -DE/DX =    0.0                 !
 ! A39   A(13,16,28)           101.7844         -DE/DX =    0.0                 !
 ! A40   A(13,16,30)           161.1313         -DE/DX =    0.0                 !
 ! A41   A(13,16,33)            98.3092         -DE/DX =    0.0                 !
 ! A42   A(28,16,30)            80.1438         -DE/DX =    0.0                 !
 ! A43   A(28,16,33)            97.6265         -DE/DX =    0.0                 !
 ! A44   A(30,16,33)           100.0339         -DE/DX =    0.0                 !
 ! A45   A(18,20,19)           108.2423         -DE/DX =    0.0                 !
 ! A46   A(18,20,21)           112.617          -DE/DX =    0.0                 !
 ! A47   A(18,20,27)           107.5509         -DE/DX =    0.0                 !
 ! A48   A(19,20,21)           111.4049         -DE/DX =    0.0                 !
 ! A49   A(19,20,27)           107.9198         -DE/DX =    0.0                 !
 ! A50   A(21,20,27)           108.9305         -DE/DX =    0.0                 !
 ! A51   A(17,21,20)           108.1462         -DE/DX =    0.0                 !
 ! A52   A(17,21,23)           108.7814         -DE/DX =    0.0                 !
 ! A53   A(17,21,26)           106.8392         -DE/DX =    0.0                 !
 ! A54   A(20,21,23)           109.8716         -DE/DX =    0.0                 !
 ! A55   A(20,21,26)           113.4208         -DE/DX =    0.0                 !
 ! A56   A(23,21,26)           109.6368         -DE/DX =    0.0                 !
 ! A57   A(21,23,22)           110.5291         -DE/DX =    0.0                 !
 ! A58   A(21,23,24)           113.4871         -DE/DX =    0.0                 !
 ! A59   A(21,23,32)           109.5517         -DE/DX =    0.0                 !
 ! A60   A(22,23,24)           107.8933         -DE/DX =    0.0                 !
 ! A61   A(22,23,32)           108.1018         -DE/DX =    0.0                 !
 ! A62   A(24,23,32)           107.0861         -DE/DX =    0.0                 !
 ! A63   A(29,25,31)           110.7587         -DE/DX =    0.0                 !
 ! A64   A(21,26,28)           110.557          -DE/DX =    0.0                 !
 ! A65   A(21,26,29)           112.4273         -DE/DX =    0.0                 !
 ! A66   A(21,26,38)           109.0235         -DE/DX =    0.0                 !
 ! A67   A(28,26,29)           106.0603         -DE/DX =    0.0                 !
 ! A68   A(28,26,38)           111.0205         -DE/DX =    0.0                 !
 ! A69   A(29,26,38)           107.7094         -DE/DX =    0.0                 !
 ! A70   A(16,28,26)           111.3886         -DE/DX =    0.0                 !
 ! A71   A(16,28,39)           104.3133         -DE/DX =    0.0                 !
 ! A72   A(16,28,40)           113.9475         -DE/DX =    0.0                 !
 ! A73   A(26,28,39)           110.5388         -DE/DX =    0.0                 !
 ! A74   A(26,28,40)           110.2469         -DE/DX =    0.0                 !
 ! A75   A(39,28,40)           106.1004         -DE/DX =    0.0                 !
 ! A76   A(25,29,26)           115.3487         -DE/DX =    0.0                 !
 ! A77   A(25,29,30)           122.6088         -DE/DX =    0.0                 !
 ! A78   A(26,29,30)           122.0419         -DE/DX =    0.0                 !
 ! A79   A(16,30,29)           114.8143         -DE/DX =    0.0                 !
 ! A80   A(11,36,37)           110.6471         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -77.3572         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.2464         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          167.1171         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           159.3496         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -73.0467         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           43.8239         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)            40.0295         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           167.6332         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          -75.4962         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -129.5644         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)           52.1249         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -3.6225         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         178.0669         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)         111.216          -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)         -67.0947         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -97.0014         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           19.3912         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          135.056          -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         135.5759         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)        -108.0314         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)           7.6333         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)          22.6025         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)         138.9952         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)        -105.34           -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -52.2415         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -171.229          -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.2123         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.7469         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.7594         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.7992         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            61.2934         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -57.6941         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -177.2527         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             51.9041         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -69.5101         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           171.6316         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -179.8314         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             58.7544         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -60.1039         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -62.1718         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           176.4141         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           57.5557         -DE/DX =    0.0                 !
 ! D43   D(1,11,12,16)          -2.4396         -DE/DX =    0.0                 !
 ! D44   D(36,11,12,16)        175.7562         -DE/DX =    0.0                 !
 ! D45   D(1,11,36,37)         178.4579         -DE/DX =    0.0                 !
 ! D46   D(12,11,36,37)          0.14           -DE/DX =    0.0                 !
 ! D47   D(11,12,16,13)          5.4196         -DE/DX =    0.0                 !
 ! D48   D(11,12,16,28)        -93.3881         -DE/DX =    0.0                 !
 ! D49   D(11,12,16,30)       -157.3433         -DE/DX =    0.0                 !
 ! D50   D(11,12,16,33)        102.1207         -DE/DX =    0.0                 !
 ! D51   D(1,13,16,12)          -7.222          -DE/DX =    0.0                 !
 ! D52   D(1,13,16,28)         153.1202         -DE/DX =    0.0                 !
 ! D53   D(1,13,16,30)          59.1211         -DE/DX =    0.0                 !
 ! D54   D(1,13,16,33)        -107.2385         -DE/DX =    0.0                 !
 ! D55   D(14,13,16,12)       -132.8676         -DE/DX =    0.0                 !
 ! D56   D(14,13,16,28)         27.4746         -DE/DX =    0.0                 !
 ! D57   D(14,13,16,30)        -66.5245         -DE/DX =    0.0                 !
 ! D58   D(14,13,16,33)        127.1159         -DE/DX =    0.0                 !
 ! D59   D(15,13,16,12)        112.231          -DE/DX =    0.0                 !
 ! D60   D(15,13,16,28)        -87.4269         -DE/DX =    0.0                 !
 ! D61   D(15,13,16,30)        178.574          -DE/DX =    0.0                 !
 ! D62   D(15,13,16,33)         12.2145         -DE/DX =    0.0                 !
 ! D63   D(12,16,28,26)        -48.5825         -DE/DX =    0.0                 !
 ! D64   D(12,16,28,39)       -167.8438         -DE/DX =    0.0                 !
 ! D65   D(12,16,28,40)         76.9118         -DE/DX =    0.0                 !
 ! D66   D(13,16,28,26)       -143.7424         -DE/DX =    0.0                 !
 ! D67   D(13,16,28,39)         96.9964         -DE/DX =    0.0                 !
 ! D68   D(13,16,28,40)        -18.2481         -DE/DX =    0.0                 !
 ! D69   D(30,16,28,26)         17.1438         -DE/DX =    0.0                 !
 ! D70   D(30,16,28,39)       -102.1175         -DE/DX =    0.0                 !
 ! D71   D(30,16,28,40)        142.638          -DE/DX =    0.0                 !
 ! D72   D(33,16,28,26)        116.0696         -DE/DX =    0.0                 !
 ! D73   D(33,16,28,39)         -3.1917         -DE/DX =    0.0                 !
 ! D74   D(33,16,28,40)       -118.4362         -DE/DX =    0.0                 !
 ! D75   D(12,16,30,29)        157.6391         -DE/DX =    0.0                 !
 ! D76   D(13,16,30,29)         92.9505         -DE/DX =    0.0                 !
 ! D77   D(28,16,30,29)         -4.6697         -DE/DX =    0.0                 !
 ! D78   D(33,16,30,29)       -100.7577         -DE/DX =    0.0                 !
 ! D79   D(18,20,21,17)        -53.371          -DE/DX =    0.0                 !
 ! D80   D(18,20,21,23)       -171.9728         -DE/DX =    0.0                 !
 ! D81   D(18,20,21,26)         64.9355         -DE/DX =    0.0                 !
 ! D82   D(19,20,21,17)       -175.2109         -DE/DX =    0.0                 !
 ! D83   D(19,20,21,23)         66.1874         -DE/DX =    0.0                 !
 ! D84   D(19,20,21,26)        -56.9043         -DE/DX =    0.0                 !
 ! D85   D(27,20,21,17)         65.8539         -DE/DX =    0.0                 !
 ! D86   D(27,20,21,23)        -52.7479         -DE/DX =    0.0                 !
 ! D87   D(27,20,21,26)       -175.8396         -DE/DX =    0.0                 !
 ! D88   D(17,21,23,22)       -177.9477         -DE/DX =    0.0                 !
 ! D89   D(17,21,23,24)         60.6907         -DE/DX =    0.0                 !
 ! D90   D(17,21,23,32)        -58.9312         -DE/DX =    0.0                 !
 ! D91   D(20,21,23,22)        -59.7381         -DE/DX =    0.0                 !
 ! D92   D(20,21,23,24)        178.9003         -DE/DX =    0.0                 !
 ! D93   D(20,21,23,32)         59.2784         -DE/DX =    0.0                 !
 ! D94   D(26,21,23,22)         65.5514         -DE/DX =    0.0                 !
 ! D95   D(26,21,23,24)        -55.8102         -DE/DX =    0.0                 !
 ! D96   D(26,21,23,32)       -175.4321         -DE/DX =    0.0                 !
 ! D97   D(17,21,26,28)        -46.5668         -DE/DX =    0.0                 !
 ! D98   D(17,21,26,29)         71.7548         -DE/DX =    0.0                 !
 ! D99   D(17,21,26,38)       -168.8788         -DE/DX =    0.0                 !
 ! D100  D(20,21,26,28)       -165.6262         -DE/DX =    0.0                 !
 ! D101  D(20,21,26,29)        -47.3047         -DE/DX =    0.0                 !
 ! D102  D(20,21,26,38)         72.0617         -DE/DX =    0.0                 !
 ! D103  D(23,21,26,28)         71.153          -DE/DX =    0.0                 !
 ! D104  D(23,21,26,29)       -170.5255         -DE/DX =    0.0                 !
 ! D105  D(23,21,26,38)        -51.159          -DE/DX =    0.0                 !
 ! D106  D(31,25,29,26)       -178.9935         -DE/DX =    0.0                 !
 ! D107  D(31,25,29,30)          1.3007         -DE/DX =    0.0                 !
 ! D108  D(21,26,28,16)         97.7753         -DE/DX =    0.0                 !
 ! D109  D(21,26,28,39)       -146.7399         -DE/DX =    0.0                 !
 ! D110  D(21,26,28,40)        -29.7492         -DE/DX =    0.0                 !
 ! D111  D(29,26,28,16)        -24.3632         -DE/DX =    0.0                 !
 ! D112  D(29,26,28,39)         91.1217         -DE/DX =    0.0                 !
 ! D113  D(29,26,28,40)       -151.8876         -DE/DX =    0.0                 !
 ! D114  D(38,26,28,16)       -141.09           -DE/DX =    0.0                 !
 ! D115  D(38,26,28,39)        -25.6052         -DE/DX =    0.0                 !
 ! D116  D(38,26,28,40)         91.3855         -DE/DX =    0.0                 !
 ! D117  D(21,26,29,25)         82.6047         -DE/DX =    0.0                 !
 ! D118  D(21,26,29,30)        -97.6877         -DE/DX =    0.0                 !
 ! D119  D(28,26,29,25)       -156.4569         -DE/DX =    0.0                 !
 ! D120  D(28,26,29,30)         23.2507         -DE/DX =    0.0                 !
 ! D121  D(38,26,29,25)        -37.5252         -DE/DX =    0.0                 !
 ! D122  D(38,26,29,30)        142.1824         -DE/DX =    0.0                 !
 ! D123  D(25,29,30,16)        170.0785         -DE/DX =    0.0                 !
 ! D124  D(26,29,30,16)         -9.6078         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   24       0.210 Angstoms.
 Leave Link  103 at Thu Jul 22 12:56:02 2021, MaxMem=  4294967296 cpu:        71.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.451959   -1.080237   -0.094566
      2          6           0       -3.866908   -0.851222   -0.669263
      3          6           0       -4.926733   -1.722619   -0.005152
      4          1           0       -4.637753   -2.769443   -0.013431
      5          1           0       -5.859321   -1.629916   -0.552336
      6          1           0       -5.109684   -1.426753    1.020859
      7          6           0       -4.265697    0.621438   -0.668708
      8          1           0       -3.523188    1.258668   -1.141021
      9          1           0       -4.424027    0.984887    0.343206
     10          1           0       -5.195941    0.749047   -1.211527
     11          6           0       -2.193148   -0.425074    1.240955
     12          8           0       -1.218035    0.271019    1.450150
     13          7           0       -1.389579   -0.634615   -1.018142
     14          1           0       -1.047904   -1.424253   -1.542374
     15          1           0       -1.765135    0.011806   -1.697004
     16         29           0        0.087469    0.440016   -0.084273
     17          1           0        2.385002   -2.003711    0.067712
     18          1           0        4.029658   -1.390251    1.787045
     19          1           0        5.276433   -1.179672    0.565399
     20          6           0        4.363055   -1.714833    0.808202
     21          6           0        3.300747   -1.519118   -0.267706
     22          1           0        4.687987   -1.734977   -1.912325
     23          6           0        3.754634   -2.173738   -1.570423
     24          1           0        3.030495   -2.085447   -2.374140
     25          8           0        3.785618    1.161616    1.347029
     26          6           0        2.953066   -0.033227   -0.525860
     27          1           0        4.603089   -2.770136    0.877793
     28          7           0        1.706188    0.078974   -1.305116
     29          6           0        2.717051    0.732781    0.751594
     30          8           0        1.598667    0.935736    1.185232
     31          1           0        3.560621    1.625286    2.158808
     32          1           0        3.920489   -3.232770   -1.405879
     33         17           0       -0.482477    2.644781   -0.946834
     34          1           0       -3.782942   -1.182993   -1.701804
     35          1           0       -2.319763   -2.143896    0.079874
     36          8           0       -3.067117   -0.683883    2.163521
     37          1           0       -2.825803   -0.254379    2.989208
     38          1           0        3.780468    0.438451   -1.045433
     39          1           0        1.741625    0.881740   -1.916641
     40          1           0        1.595864   -0.723435   -1.903666
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544281   0.000000
     3  C    2.558350   1.524337   0.000000
     4  H    2.763639   2.168845   1.086011   0.000000
     5  H    3.481640   2.142369   1.085230   1.755325   0.000000
     6  H    2.903059   2.175372   1.083377   1.759344   1.754472
     7  C    2.552446   1.525700   2.524258   3.473599   2.760757
     8  H    2.777242   2.189141   3.485428   4.328902   3.761381
     9  H    2.888846   2.169510   2.775726   3.777283   3.114364
    10  H    3.481856   2.149707   2.763502   3.758561   2.556183
    11  C    1.509913   2.575268   3.272444   3.611876   4.255392
    12  O    2.394704   3.573215   4.454990   4.804263   5.400466
    13  N    1.476558   2.511134   3.836842   4.014670   4.602847
    14  H    2.045939   3.006239   4.182988   4.127254   4.916524
    15  H    2.057204   2.493696   3.983251   4.338398   4.557179
    16  Cu   2.959725   4.200787   5.461271   5.712563   6.314113
    17  H    4.927000   6.399823   7.317499   7.064844   8.276052
    18  H    6.756325   8.287325   9.139988   8.959235  10.164745
    19  H    7.757157   9.232169  10.233519  10.057510  11.200762
    20  C    6.903776   8.406011   9.325330   9.099552  10.312869
    21  C    5.772021   7.209897   8.234183   8.040383   9.165159
    22  H    7.396740   8.689790   9.802056   9.573158  10.635146
    23  C    6.472688   7.787749   8.832877   8.556357   9.682994
    24  H    6.021977   7.211386   8.310308   8.052505   9.085996
    25  O    6.783175   8.165666   9.276436   9.394534  10.218860
    26  C    5.522367   6.870351   8.075668   8.085171   8.955908
    27  H    7.319491   8.821364   9.627793   9.283719  10.621083
    28  N    4.483234   5.685857   6.995090   7.073013   7.792555
    29  C    5.542714   6.919278   8.064061   8.181930   8.990925
    30  O    4.702085   6.041927   7.145958   7.352420   8.076095
    31  H    6.967688   8.324619   9.376906   9.552257  10.328696
    32  H    6.852812   8.176669   9.083828   8.683150   9.946978
    33  Cl   4.298950   4.873752   6.301774   6.888496   6.880343
    34  H    2.089328   1.087779   2.116148   2.469439   2.415030
    35  H    1.085945   2.150783   2.642158   2.402726   3.632126
    36  O    2.373704   2.948276   3.039783   3.399349   4.008398
    37  H    3.214260   3.850265   3.941552   4.315618   4.861777
    38  H    6.484883   7.764479   9.031487   9.067639   9.871516
    39  H    4.975486   6.001230   7.409688   7.592748   8.120600
    40  H    4.448035   5.601960   6.866367   6.827673   7.630700
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786043   0.000000
     8  H    3.795021   1.086490   0.000000
     9  H    2.597181   1.086799   1.757668   0.000000
    10  H    3.118509   1.084570   1.750082   1.751761   0.000000
    11  C    3.091599   3.006236   3.205901   2.787609   4.050925
    12  O    4.267511   3.728350   3.606016   3.466023   4.810070
    13  N    4.315576   3.157820   2.855154   3.699180   4.054665
    14  H    4.802940   3.911820   3.672354   4.556048   4.694561
    15  H    4.543373   2.771615   2.225878   3.489849   3.542547
    16  Cu   5.631745   4.395968   3.850163   4.564343   5.411158
    17  H    7.577050   7.187872   6.856446   7.441135   8.166077
    18  H    9.171474   8.882033   8.522665   8.898918   9.933766
    19  H   10.399035   9.788731   9.289279   9.941510  10.795742
    20  C    9.479505   9.060617   8.650666   9.204213  10.075933
    21  C    8.509071   7.873618   7.419223   8.143426   8.844720
    22  H   10.231956   9.341720   8.773837   9.773120  10.215357
    23  C    9.265466   8.541183   8.058070   8.973817   9.422540
    24  H    8.844344   7.966815   7.460191   8.507692   8.778398
    25  O    9.269975   8.317371   7.721299   8.272676   9.347985
    26  C    8.327196   7.249795   6.632442   7.497555   8.215132
    27  H    9.806279   9.620281   9.292107   9.791568  10.619364
    28  N    7.357546   6.030148   5.363299   6.412268   6.935210
    29  C    8.123661   7.126599   6.542104   7.157187   8.152886
    30  O    7.114095   6.158460   5.634637   6.081469   7.207358
    31  H    9.261969   8.381754   7.823275   8.213473   9.423605
    32  H    9.523381   9.078104   8.697787   9.512039   9.949971
    33  Cl   6.469950   4.299304   3.347378   4.467132   5.087299
    34  H    3.038513   2.134552   2.518662   3.048403   2.443300
    35  H    3.030414   3.463251   3.810021   3.779756   4.278929
    36  O    2.455527   3.340954   3.860247   2.817720   4.239826
    37  H    3.234961   4.027493   4.453589   3.330380   4.926520
    38  H    9.315759   8.057058   7.350190   8.339104   8.983317
    39  H    7.803748   6.141092   5.334972   6.567558   6.974569
    40  H    7.349277   6.139356   5.542116   6.648750   6.983972
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216204   0.000000
    13  N    2.406897   2.634780   0.000000
    14  H    3.171256   3.443558   1.007516   0.000000
    15  H    3.000943   3.204853   1.009829   1.612636   0.000000
    16  Cu   2.775937   2.021721   2.051491   2.625001   2.493272
    17  H    4.982776   4.479666   4.159443   3.835751   4.939652
    18  H    6.320846   5.514671   6.148837   6.071888   6.905359
    19  H    7.537933   6.713077   6.873166   6.670814   7.491446
    20  C    6.695862   5.958547   6.131493   5.906617   6.841934
    21  C    5.801369   5.155096   4.831631   4.532609   5.481768
    22  H    7.681735   7.085997   6.240767   5.756202   6.688827
    23  C    6.807186   6.310954   5.397855   4.860749   5.938053
    24  H    6.565988   6.182891   4.845689   4.214540   5.277789
    25  O    6.186638   5.083340   5.966837   6.196636   6.434210
    26  C    5.455153   4.625502   4.411641   4.356146   4.861587
    27  H    7.198614   6.592549   6.638305   6.293038   7.411009
    28  N    4.684161   4.022369   3.189880   3.146586   3.494019
    29  C    5.068546   4.023196   4.676125   4.908153   5.158044
    30  O    4.028991   2.906173   4.031188   4.473670   4.525052
    31  H    6.176754   5.017150   6.301163   6.651086   6.770102
    32  H    7.229485   6.843820   5.924320   5.289073   6.552736
    33  Cl   4.139665   3.452727   3.403286   4.151073   3.023330
    34  H    3.429536   4.315984   2.548784   2.750284   2.345019
    35  H    2.078098   2.987185   2.085381   2.183392   2.848150
    36  O    1.296893   2.199963   3.597157   4.284743   4.133133
    37  H    1.867024   2.286845   4.273895   5.006473   4.812115
    38  H    6.454250   5.589366   5.280304   5.199019   5.600026
    39  H    5.211585   4.524141   3.593198   3.638565   3.619723
    40  H    4.932978   4.489437   3.115270   2.758838   3.446680
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.357611   0.000000
    18  H    4.732077   2.457099   0.000000
    19  H    5.474560   3.047475   1.758184   0.000000
    20  C    4.870372   2.131777   1.083809   1.086098   0.000000
    21  C    3.767891   1.089002   2.184014   2.170857   1.524592
    22  H    5.407137   3.049017   3.773271   2.606481   2.739937
    23  C    4.742198   2.142029   3.458625   2.804599   2.497725
    24  H    4.503649   2.527050   4.335560   3.808615   3.469924
    25  O    4.030587   3.690213   2.600999   2.883593   2.982906
    26  C    2.937788   2.134908   2.889653   2.811266   2.568188
    27  H    5.623297   2.482650   1.749184   1.755152   1.084493
    28  N    2.059383   2.585154   4.137462   4.222519   3.839635
    29  C    2.774722   2.840130   2.702288   3.200403   2.950143
    30  O    2.034969   3.241531   3.417911   4.287786   3.848313
    31  H    4.301054   4.350217   3.074357   3.653869   3.691129
    32  H    5.470652   2.457596   3.688029   3.152734   2.720690
    33  Cl   2.435126   5.555197   6.641908   7.076605   6.750227
    34  H    4.497850   6.469026   8.558723   9.338763   8.540507
    35  H    3.535296   4.706868   6.617972   7.672526   6.736069
    36  O    4.033255   5.988318   7.141772   8.509679   7.622809
    37  H    4.291343   6.224772   7.052144   8.507482   7.653064
    38  H    3.816028   3.024991   3.380707   2.729654   2.900345
    39  H    2.507773   3.560536   4.910634   4.785896   4.586813
    40  H    2.634210   2.479551   4.470944   4.455448   3.999305
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.162360   0.000000
    23  C    1.526962   1.086534   0.000000
    24  H    2.197915   1.755956   1.085418   0.000000
    25  O    3.166828   4.452854   4.431374   4.996071   0.000000
    26  C    1.547707   2.797890   2.513048   2.762923   2.372447
    27  H    2.138530   2.977167   2.658822   3.676536   4.043157
    28  N    2.484499   3.542633   3.056342   2.753420   3.539776
    29  C    2.539827   4.131692   3.862149   4.220292   1.296256
    30  O    3.321809   5.125570   4.680882   4.883319   2.204531
    31  H    3.980299   5.397819   5.327044   5.882023   0.961561
    32  H    2.148516   1.757534   1.084496   1.745270   5.187227
    33  Cl   5.666750   6.844571   6.446712   6.062445   5.067368
    34  H    7.235211   8.491505   7.603545   6.905750   8.489740
    35  H    5.665801   7.296892   6.294654   5.886498   7.057462
    36  O    6.867181   8.823772   7.918225   7.728882   7.143704
    37  H    7.052777   9.092537   8.232638   8.149512   6.957922
    38  H    2.160340   2.509757   2.664548   2.949235   2.499373
    39  H    3.303629   3.940593   3.675325   3.267215   3.861059
    40  H    2.493211   3.253386   2.621968   2.033369   4.349190
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.490486   0.000000
    28  N    1.474630   4.612435   0.000000
    29  C    1.508097   3.980389   2.383141   0.000000
    30  O    2.387702   4.780644   2.635798   1.216559   0.000000
    31  H    3.213601   4.695474   4.222413   1.867734   2.296213
    32  H    3.456504   2.427990   3.985088   4.672103   5.429655
    33  Cl   4.376289   7.649417   3.391458   4.096020   3.434778
    34  H    6.933874   8.916214   5.646280   7.206890   6.464187
    35  H    5.711791   6.996766   4.802877   5.839175   5.104904
    36  O    6.625611   8.052180   5.949608   6.120218   5.034854
    37  H    6.767565   8.122533   6.252302   6.058434   4.924087
    38  H    1.084911   3.830214   2.121155   2.108741   3.159654
    39  H    2.058889   5.415998   1.009778   2.844841   3.105635
    40  H    2.053468   4.579181   1.007121   3.229245   3.506301
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.036324   0.000000
    33  Cl   5.199137   7.358155   0.000000
    34  H    8.758921   7.976967   5.110274   0.000000
    35  H    7.287498   6.506447   5.230791   2.497720   0.000000
    36  O    7.018490   8.250096   5.237812   3.962607   2.651746
    37  H    6.708883   8.584874   5.421138   4.876889   3.505792
    38  H    3.424043   3.691530   4.801075   7.763059   6.719201
    39  H    4.524477   4.683750   2.999245   5.901705   5.443843
    40  H    5.087284   3.456651   4.071843   5.402175   4.613488
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961492   0.000000
    38  H    7.645027   7.771818   0.000000
    39  H    6.497915   6.798494   2.261060   0.000000
    40  H    6.187646   6.611457   2.618977   1.611832   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.87D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.441050   -1.090211   -0.114441
      2          6           0       -3.853401   -0.871511   -0.699454
      3          6           0       -4.911121   -1.752865   -0.045201
      4          1           0       -4.613574   -2.797287   -0.053380
      5          1           0       -5.840241   -1.666610   -0.599295
      6          1           0       -5.104279   -1.460623    0.979978
      7          6           0       -4.264158    0.597856   -0.698980
      8          1           0       -3.523288    1.242076   -1.164333
      9          1           0       -4.433141    0.957909    0.312425
     10          1           0       -5.191251    0.719027   -1.248623
     11          6           0       -2.197755   -0.435736    1.224330
     12          8           0       -1.229962    0.267822    1.442357
     13          7           0       -1.375333   -0.634058   -1.028988
     14          1           0       -1.023260   -1.419805   -1.552185
     15          1           0       -1.750961    0.010696   -1.709394
     16         29           0        0.085766    0.450602   -0.081719
     17          1           0        2.401893   -1.974685    0.082875
     18          1           0        4.028365   -1.351446    1.815935
     19          1           0        5.282648   -1.128212    0.604261
     20          6           0        4.371836   -1.671279    0.839013
     21          6           0        3.316190   -1.481973   -0.244572
     22          1           0        4.717620   -1.683143   -1.878991
     23          6           0        3.785294   -2.130182   -1.545103
     24          1           0        3.066600   -2.046113   -2.354141
     25          8           0        3.766915    1.199260    1.379201
     26          6           0        2.958398    0.001576   -0.502383
     27          1           0        4.619916   -2.724739    0.908311
     28          7           0        1.716616    0.105256   -1.290901
     29          6           0        2.706438    0.762991    0.774770
     30          8           0        1.583170    0.955953    1.200271
     31          1           0        3.531978    1.659403    2.190171
     32          1           0        3.958509   -3.188170   -1.381428
     33         17           0       -0.495529    2.652446   -0.944169
     34          1           0       -3.758879   -1.200448   -1.731990
     35          1           0       -2.301530   -2.153120    0.058863
     36          8           0       -3.076585   -0.703550    2.139679
     37          1           0       -2.845068   -0.273811    2.968046
     38          1           0        3.785865    0.481037   -1.014679
     39          1           0        1.750171    0.909549   -1.900523
     40          1           0        1.617388   -0.696781   -1.891887
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5519716      0.1841939      0.1715860
 Leave Link  202 at Thu Jul 22 12:56:02 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38780-102.73133 -39.76276 -34.84180 -34.84096
 Alpha  occ. eigenvalues --  -34.80459 -19.77470 -19.77467 -19.73704 -19.73635
 Alpha  occ. eigenvalues --  -14.85923 -14.85923 -10.78282 -10.78168 -10.66928
 Alpha  occ. eigenvalues --  -10.66857 -10.61780 -10.61339 -10.58108 -10.57872
 Alpha  occ. eigenvalues --  -10.57813 -10.57385  -9.80772  -7.45697  -7.45563
 Alpha  occ. eigenvalues --   -7.45561  -4.79195  -3.24232  -3.24147  -3.16925
 Alpha  occ. eigenvalues --   -1.32456  -1.32357  -1.22751  -1.22573  -1.08915
 Alpha  occ. eigenvalues --   -1.08675  -0.94404  -0.94158  -0.86466  -0.86143
 Alpha  occ. eigenvalues --   -0.84544  -0.80365  -0.80332  -0.76035  -0.75941
 Alpha  occ. eigenvalues --   -0.70198  -0.69959  -0.68177  -0.67899  -0.65762
 Alpha  occ. eigenvalues --   -0.64342  -0.62553  -0.61470  -0.60006  -0.59743
 Alpha  occ. eigenvalues --   -0.59395  -0.58296  -0.57533  -0.56800  -0.55726
 Alpha  occ. eigenvalues --   -0.55038  -0.54878  -0.53573  -0.52774  -0.52619
 Alpha  occ. eigenvalues --   -0.52530  -0.51309  -0.50556  -0.48308  -0.47859
 Alpha  occ. eigenvalues --   -0.46452  -0.46331  -0.45624  -0.45417  -0.44968
 Alpha  occ. eigenvalues --   -0.43944  -0.43271  -0.42580  -0.42086  -0.41463
 Alpha  occ. eigenvalues --   -0.41339  -0.41042  -0.40316  -0.38302  -0.34116
 Alpha  occ. eigenvalues --   -0.33105  -0.33070
 Alpha virt. eigenvalues --   -0.00505   0.00102   0.00683   0.01459   0.01571
 Alpha virt. eigenvalues --    0.02056   0.02628   0.02933   0.03412   0.04257
 Alpha virt. eigenvalues --    0.04372   0.04598   0.05037   0.05160   0.05884
 Alpha virt. eigenvalues --    0.06353   0.06697   0.06873   0.07294   0.07805
 Alpha virt. eigenvalues --    0.08172   0.08446   0.08941   0.09027   0.09363
 Alpha virt. eigenvalues --    0.10099   0.10435   0.10524   0.10779   0.11060
 Alpha virt. eigenvalues --    0.11614   0.11787   0.12442   0.12757   0.13127
 Alpha virt. eigenvalues --    0.13268   0.13575   0.14069   0.14176   0.14371
 Alpha virt. eigenvalues --    0.14672   0.14875   0.15017   0.15420   0.15642
 Alpha virt. eigenvalues --    0.15798   0.16061   0.16231   0.16506   0.16834
 Alpha virt. eigenvalues --    0.16955   0.17191   0.17324   0.17389   0.18066
 Alpha virt. eigenvalues --    0.18306   0.18683   0.18801   0.18995   0.19196
 Alpha virt. eigenvalues --    0.19668   0.19904   0.20032   0.20305   0.20394
 Alpha virt. eigenvalues --    0.20665   0.21385   0.21787   0.21887   0.22466
 Alpha virt. eigenvalues --    0.23155   0.23224   0.23908   0.24210   0.24243
 Alpha virt. eigenvalues --    0.24618   0.24819   0.25510   0.25951   0.26391
 Alpha virt. eigenvalues --    0.26691   0.26781   0.27508   0.27631   0.28126
 Alpha virt. eigenvalues --    0.28353   0.28705   0.29009   0.29059   0.29211
 Alpha virt. eigenvalues --    0.29787   0.29914   0.30022   0.30761   0.31330
 Alpha virt. eigenvalues --    0.31418   0.32350   0.32401   0.33066   0.33328
 Alpha virt. eigenvalues --    0.33761   0.34120   0.34651   0.34804   0.35365
 Alpha virt. eigenvalues --    0.35570   0.36085   0.36738   0.37089   0.37238
 Alpha virt. eigenvalues --    0.37366   0.37730   0.38230   0.38409   0.38995
 Alpha virt. eigenvalues --    0.39331   0.39985   0.40793   0.40975   0.41512
 Alpha virt. eigenvalues --    0.42132   0.42458   0.43120   0.43515   0.44626
 Alpha virt. eigenvalues --    0.45013   0.45920   0.46060   0.47018   0.47497
 Alpha virt. eigenvalues --    0.48877   0.49303   0.49702   0.50373   0.50721
 Alpha virt. eigenvalues --    0.51057   0.51902   0.52657   0.53450   0.53988
 Alpha virt. eigenvalues --    0.54184   0.54519   0.56021   0.56546   0.58044
 Alpha virt. eigenvalues --    0.58391   0.58788   0.59186   0.59931   0.60882
 Alpha virt. eigenvalues --    0.61113   0.62166   0.62282   0.62611   0.63725
 Alpha virt. eigenvalues --    0.64030   0.64424   0.65262   0.66787   0.67501
 Alpha virt. eigenvalues --    0.68948   0.70474   0.71039   0.71216   0.71483
 Alpha virt. eigenvalues --    0.72276   0.73077   0.73641   0.73751   0.74260
 Alpha virt. eigenvalues --    0.74953   0.75178   0.75548   0.75950   0.76250
 Alpha virt. eigenvalues --    0.76413   0.76994   0.77774   0.78396   0.79314
 Alpha virt. eigenvalues --    0.79583   0.79849   0.81015   0.81275   0.82032
 Alpha virt. eigenvalues --    0.82764   0.83342   0.83949   0.84258   0.85425
 Alpha virt. eigenvalues --    0.86233   0.86656   0.86746   0.88166   0.88729
 Alpha virt. eigenvalues --    0.89247   0.90035   0.92677   0.94535   0.95523
 Alpha virt. eigenvalues --    0.97406   0.98476   0.99084   1.00542   1.01091
 Alpha virt. eigenvalues --    1.02877   1.04275   1.05842   1.06871   1.07194
 Alpha virt. eigenvalues --    1.07974   1.09257   1.10765   1.11651   1.12343
 Alpha virt. eigenvalues --    1.14632   1.16304   1.17473   1.18230   1.18846
 Alpha virt. eigenvalues --    1.20331   1.21197   1.21565   1.24966   1.25117
 Alpha virt. eigenvalues --    1.25666   1.26173   1.26529   1.27441   1.28245
 Alpha virt. eigenvalues --    1.29671   1.30424   1.31755   1.31791   1.33120
 Alpha virt. eigenvalues --    1.35305   1.36171   1.37728   1.38748   1.39742
 Alpha virt. eigenvalues --    1.41276   1.43085   1.45604   1.47887   1.48613
 Alpha virt. eigenvalues --    1.50216   1.52560   1.53074   1.54683   1.54999
 Alpha virt. eigenvalues --    1.55813   1.56034   1.56436   1.57708   1.58754
 Alpha virt. eigenvalues --    1.59311   1.60079   1.61177   1.62925   1.62998
 Alpha virt. eigenvalues --    1.63415   1.64791   1.65630   1.66410   1.67128
 Alpha virt. eigenvalues --    1.68102   1.68421   1.69132   1.69549   1.69678
 Alpha virt. eigenvalues --    1.71191   1.71714   1.72712   1.73736   1.74500
 Alpha virt. eigenvalues --    1.75261   1.75920   1.76469   1.77854   1.78612
 Alpha virt. eigenvalues --    1.79447   1.80028   1.80557   1.81382   1.82693
 Alpha virt. eigenvalues --    1.84347   1.85068   1.85939   1.86338   1.87749
 Alpha virt. eigenvalues --    1.88312   1.89445   1.91060   1.91349   1.92547
 Alpha virt. eigenvalues --    1.92761   1.94415   1.94862   1.96119   1.97276
 Alpha virt. eigenvalues --    1.98010   1.98527   2.01696   2.02078   2.02798
 Alpha virt. eigenvalues --    2.03525   2.05960   2.06600   2.07248   2.08451
 Alpha virt. eigenvalues --    2.09330   2.09974   2.11633   2.12486   2.15152
 Alpha virt. eigenvalues --    2.16413   2.16575   2.17560   2.18948   2.20311
 Alpha virt. eigenvalues --    2.21499   2.22737   2.22788   2.25094   2.25970
 Alpha virt. eigenvalues --    2.28076   2.29301   2.29981   2.30262   2.32304
 Alpha virt. eigenvalues --    2.33021   2.34843   2.35921   2.36467   2.39810
 Alpha virt. eigenvalues --    2.40687   2.43119   2.44783   2.44843   2.48200
 Alpha virt. eigenvalues --    2.49063   2.49923   2.51715   2.52966   2.55399
 Alpha virt. eigenvalues --    2.58735   2.58868   2.60914   2.62991   2.63380
 Alpha virt. eigenvalues --    2.63779   2.63944   2.64081   2.64736   2.65669
 Alpha virt. eigenvalues --    2.66176   2.66789   2.67841   2.69007   2.69877
 Alpha virt. eigenvalues --    2.70200   2.70964   2.72277   2.73372   2.74878
 Alpha virt. eigenvalues --    2.75481   2.76236   2.76707   2.77688   2.78159
 Alpha virt. eigenvalues --    2.79331   2.81265   2.82343   2.83544   2.85031
 Alpha virt. eigenvalues --    2.85366   2.86444   2.87323   2.88961   2.89958
 Alpha virt. eigenvalues --    2.91020   2.91910   2.93846   2.96048   2.96376
 Alpha virt. eigenvalues --    2.97454   2.98335   2.99972   3.01373   3.03248
 Alpha virt. eigenvalues --    3.04783   3.06608   3.07783   3.09057   3.11521
 Alpha virt. eigenvalues --    3.12271   3.12573   3.13919   3.14355   3.15520
 Alpha virt. eigenvalues --    3.16987   3.17890   3.19620   3.22582   3.26305
 Alpha virt. eigenvalues --    3.27538   3.30813   3.30939   3.32904   3.33679
 Alpha virt. eigenvalues --    3.35823   3.36434   3.38870   3.39716   3.41209
 Alpha virt. eigenvalues --    3.43314   3.47124   3.48216   3.59576   3.59948
 Alpha virt. eigenvalues --    3.71491   3.72147   3.73732   3.75157   3.80009
 Alpha virt. eigenvalues --    3.83119   3.94400   3.94727   3.94846   3.95071
 Alpha virt. eigenvalues --    3.96588   3.98472   3.98752   3.99377   4.00317
 Alpha virt. eigenvalues --    4.00850   4.02054   4.03033   4.03173   4.04223
 Alpha virt. eigenvalues --    4.07092   4.09352   4.13324   4.13743   4.15245
 Alpha virt. eigenvalues --    4.23130   4.23523   4.25206   4.27771   4.37666
 Alpha virt. eigenvalues --    4.40572   4.41689   4.45055   4.47581   4.48378
 Alpha virt. eigenvalues --    4.52243   4.89766   4.91096   4.98662   4.99319
 Alpha virt. eigenvalues --    5.18528   5.20828   5.27134   5.27747   5.44758
 Alpha virt. eigenvalues --    5.46357   5.59986   5.61021   5.84327   5.84785
 Alpha virt. eigenvalues --    6.12139   6.12530   7.61640   7.64056   7.68118
 Alpha virt. eigenvalues --    7.74928   7.78570  10.07773  10.14824  10.17650
 Alpha virt. eigenvalues --   10.30779  24.20562  24.21347  24.24163  24.25158
 Alpha virt. eigenvalues --   24.27453  24.28260  24.41169  24.41861  24.41971
 Alpha virt. eigenvalues --   24.43229  26.31610  26.49306  26.77546  33.00308
 Alpha virt. eigenvalues --   36.10405  36.10810  43.73209  43.75238  43.85544
 Alpha virt. eigenvalues --   50.48800  50.49993  50.60534  50.61941 185.53335
 Alpha virt. eigenvalues --  217.12574 982.32544
  Beta  occ. eigenvalues -- -325.38777-102.73135 -39.73247 -34.80540 -34.80464
  Beta  occ. eigenvalues --  -34.79689 -19.77465 -19.77463 -19.73540 -19.73479
  Beta  occ. eigenvalues --  -14.85712 -14.85710 -10.78286 -10.78171 -10.66931
  Beta  occ. eigenvalues --  -10.66860 -10.61781 -10.61336 -10.58107 -10.57872
  Beta  occ. eigenvalues --  -10.57813 -10.57384  -9.80774  -7.45702  -7.45566
  Beta  occ. eigenvalues --   -7.45564  -4.72451  -3.14887  -3.13794  -3.13773
  Beta  occ. eigenvalues --   -1.32351  -1.32256  -1.22535  -1.22343  -1.08594
  Beta  occ. eigenvalues --   -1.08324  -0.94342  -0.94079  -0.86427  -0.86104
  Beta  occ. eigenvalues --   -0.84546  -0.80356  -0.80328  -0.75913  -0.75763
  Beta  occ. eigenvalues --   -0.70109  -0.69827  -0.67532  -0.65586  -0.65329
  Beta  occ. eigenvalues --   -0.63894  -0.62358  -0.59847  -0.59553  -0.59245
  Beta  occ. eigenvalues --   -0.57862  -0.57340  -0.55683  -0.54362  -0.53709
  Beta  occ. eigenvalues --   -0.52933  -0.52519  -0.52337  -0.51957  -0.51265
  Beta  occ. eigenvalues --   -0.50615  -0.50402  -0.48108  -0.47779  -0.46503
  Beta  occ. eigenvalues --   -0.46205  -0.45541  -0.45292  -0.44846  -0.44390
  Beta  occ. eigenvalues --   -0.43345  -0.42926  -0.42317  -0.41455  -0.41331
  Beta  occ. eigenvalues --   -0.41293  -0.40618  -0.39906  -0.33753  -0.33061
  Beta  occ. eigenvalues --   -0.33044
  Beta virt. eigenvalues --   -0.03913  -0.00481   0.00144   0.00752   0.01474
  Beta virt. eigenvalues --    0.01581   0.02069   0.02639   0.02961   0.03415
  Beta virt. eigenvalues --    0.04275   0.04377   0.04601   0.05043   0.05166
  Beta virt. eigenvalues --    0.05890   0.06363   0.06734   0.06880   0.07304
  Beta virt. eigenvalues --    0.07809   0.08179   0.08459   0.08948   0.09040
  Beta virt. eigenvalues --    0.09376   0.10120   0.10446   0.10535   0.10804
  Beta virt. eigenvalues --    0.11102   0.11641   0.11798   0.12454   0.12764
  Beta virt. eigenvalues --    0.13150   0.13286   0.13587   0.14096   0.14188
  Beta virt. eigenvalues --    0.14391   0.14689   0.14904   0.15049   0.15446
  Beta virt. eigenvalues --    0.15652   0.15803   0.16073   0.16239   0.16537
  Beta virt. eigenvalues --    0.16847   0.17024   0.17200   0.17337   0.17404
  Beta virt. eigenvalues --    0.18076   0.18319   0.18713   0.18853   0.19019
  Beta virt. eigenvalues --    0.19323   0.19695   0.19910   0.20047   0.20321
  Beta virt. eigenvalues --    0.20412   0.20699   0.21397   0.21795   0.21916
  Beta virt. eigenvalues --    0.22538   0.23209   0.23255   0.23933   0.24236
  Beta virt. eigenvalues --    0.24269   0.24637   0.24849   0.25534   0.25977
  Beta virt. eigenvalues --    0.26408   0.26720   0.26791   0.27532   0.27668
  Beta virt. eigenvalues --    0.28163   0.28405   0.28744   0.29026   0.29079
  Beta virt. eigenvalues --    0.29224   0.29801   0.29940   0.30060   0.30812
  Beta virt. eigenvalues --    0.31357   0.31519   0.32373   0.32460   0.33091
  Beta virt. eigenvalues --    0.33361   0.33849   0.34143   0.34673   0.34823
  Beta virt. eigenvalues --    0.35393   0.35608   0.36138   0.36780   0.37116
  Beta virt. eigenvalues --    0.37275   0.37395   0.37766   0.38265   0.38442
  Beta virt. eigenvalues --    0.39045   0.39361   0.40038   0.40820   0.41092
  Beta virt. eigenvalues --    0.41542   0.42213   0.42501   0.43146   0.43538
  Beta virt. eigenvalues --    0.44725   0.45050   0.45939   0.46115   0.47040
  Beta virt. eigenvalues --    0.47526   0.48948   0.49343   0.49774   0.50419
  Beta virt. eigenvalues --    0.50785   0.51078   0.52019   0.52737   0.53516
  Beta virt. eigenvalues --    0.54026   0.54231   0.54592   0.56102   0.56623
  Beta virt. eigenvalues --    0.58065   0.58476   0.58829   0.59225   0.59944
  Beta virt. eigenvalues --    0.60939   0.61138   0.62190   0.62319   0.62643
  Beta virt. eigenvalues --    0.63759   0.64139   0.64440   0.65293   0.66840
  Beta virt. eigenvalues --    0.67546   0.69019   0.70526   0.71079   0.71244
  Beta virt. eigenvalues --    0.71654   0.72332   0.73108   0.73686   0.73794
  Beta virt. eigenvalues --    0.74298   0.74974   0.75237   0.75562   0.75983
  Beta virt. eigenvalues --    0.76295   0.76451   0.77070   0.77808   0.78488
  Beta virt. eigenvalues --    0.79347   0.79690   0.79876   0.81032   0.81331
  Beta virt. eigenvalues --    0.82044   0.82790   0.83451   0.83963   0.84434
  Beta virt. eigenvalues --    0.85596   0.86269   0.86681   0.86780   0.88193
  Beta virt. eigenvalues --    0.88759   0.89276   0.90083   0.92738   0.94621
  Beta virt. eigenvalues --    0.95572   0.97487   0.98554   0.99128   1.00635
  Beta virt. eigenvalues --    1.01209   1.02969   1.04494   1.05874   1.06889
  Beta virt. eigenvalues --    1.07240   1.08177   1.09311   1.10811   1.11679
  Beta virt. eigenvalues --    1.12381   1.14799   1.16442   1.17614   1.18254
  Beta virt. eigenvalues --    1.18910   1.20353   1.21298   1.21602   1.25026
  Beta virt. eigenvalues --    1.25245   1.25707   1.26283   1.26549   1.27637
  Beta virt. eigenvalues --    1.28308   1.29743   1.30456   1.31768   1.31833
  Beta virt. eigenvalues --    1.33152   1.35430   1.36308   1.37898   1.38869
  Beta virt. eigenvalues --    1.39881   1.41559   1.43182   1.45730   1.47940
  Beta virt. eigenvalues --    1.48668   1.50271   1.52685   1.53166   1.54709
  Beta virt. eigenvalues --    1.55092   1.55869   1.56051   1.56457   1.57774
  Beta virt. eigenvalues --    1.58820   1.59411   1.60156   1.61326   1.63004
  Beta virt. eigenvalues --    1.63101   1.63630   1.65152   1.65692   1.66576
  Beta virt. eigenvalues --    1.67163   1.68251   1.68442   1.69259   1.69607
  Beta virt. eigenvalues --    1.69759   1.71208   1.71761   1.72760   1.73780
  Beta virt. eigenvalues --    1.74557   1.75324   1.76074   1.76516   1.77955
  Beta virt. eigenvalues --    1.78692   1.79476   1.80073   1.80593   1.81474
  Beta virt. eigenvalues --    1.82792   1.84439   1.85119   1.85997   1.86584
  Beta virt. eigenvalues --    1.87833   1.88492   1.89503   1.91128   1.91491
  Beta virt. eigenvalues --    1.92662   1.92808   1.94601   1.95092   1.96606
  Beta virt. eigenvalues --    1.97338   1.98150   1.98648   2.01781   2.02232
  Beta virt. eigenvalues --    2.02960   2.03600   2.06142   2.06687   2.07370
  Beta virt. eigenvalues --    2.08646   2.09415   2.10171   2.11737   2.12667
  Beta virt. eigenvalues --    2.15275   2.16470   2.16695   2.17644   2.19053
  Beta virt. eigenvalues --    2.20515   2.21558   2.22812   2.23033   2.25262
  Beta virt. eigenvalues --    2.26068   2.28350   2.29399   2.30064   2.30387
  Beta virt. eigenvalues --    2.33639   2.33948   2.35360   2.36458   2.36920
  Beta virt. eigenvalues --    2.39988   2.40996   2.43428   2.44880   2.44913
  Beta virt. eigenvalues --    2.48260   2.49253   2.50754   2.51875   2.53039
  Beta virt. eigenvalues --    2.55608   2.58798   2.58950   2.61021   2.63028
  Beta virt. eigenvalues --    2.63399   2.63800   2.64004   2.64091   2.64768
  Beta virt. eigenvalues --    2.65736   2.66217   2.66917   2.67913   2.69097
  Beta virt. eigenvalues --    2.69956   2.70413   2.71166   2.72345   2.73440
  Beta virt. eigenvalues --    2.74985   2.75652   2.76273   2.76769   2.77758
  Beta virt. eigenvalues --    2.78221   2.79403   2.81338   2.82365   2.83576
  Beta virt. eigenvalues --    2.85067   2.85389   2.86502   2.87364   2.89058
  Beta virt. eigenvalues --    2.90023   2.91074   2.91994   2.93904   2.96159
  Beta virt. eigenvalues --    2.96448   2.97544   2.98420   3.00150   3.01510
  Beta virt. eigenvalues --    3.03332   3.04989   3.06841   3.07847   3.09172
  Beta virt. eigenvalues --    3.11561   3.12321   3.12598   3.13981   3.14453
  Beta virt. eigenvalues --    3.15975   3.17060   3.17933   3.19724   3.22643
  Beta virt. eigenvalues --    3.26391   3.27616   3.30831   3.31053   3.33006
  Beta virt. eigenvalues --    3.33705   3.35864   3.36537   3.39018   3.39801
  Beta virt. eigenvalues --    3.41287   3.43411   3.47237   3.48329   3.59610
  Beta virt. eigenvalues --    3.59985   3.71591   3.72299   3.73811   3.75348
  Beta virt. eigenvalues --    3.80196   3.83228   3.94423   3.94735   3.94856
  Beta virt. eigenvalues --    3.95087   3.96653   3.98614   3.98829   3.99497
  Beta virt. eigenvalues --    4.00475   4.01212   4.02427   4.03533   4.04771
  Beta virt. eigenvalues --    4.06165   4.09408   4.11124   4.15223   4.17131
  Beta virt. eigenvalues --    4.18101   4.23627   4.24448   4.25413   4.28215
  Beta virt. eigenvalues --    4.38798   4.41646   4.41819   4.45252   4.47682
  Beta virt. eigenvalues --    4.48541   4.52461   4.89891   4.91222   4.98777
  Beta virt. eigenvalues --    4.99431   5.18525   5.20826   5.27258   5.27874
  Beta virt. eigenvalues --    5.45062   5.46679   5.60023   5.61064   5.84388
  Beta virt. eigenvalues --    5.84838   6.12259   6.12654   7.63603   7.65587
  Beta virt. eigenvalues --    7.70140   7.77152   7.89577  10.07832  10.17626
  Beta virt. eigenvalues --   10.20012  10.34826  24.20560  24.21345  24.24160
  Beta virt. eigenvalues --   24.25155  24.27453  24.28261  24.41170  24.41861
  Beta virt. eigenvalues --   24.41972  24.43229  26.31607  26.49304  26.77543
  Beta virt. eigenvalues --   33.03252  36.10584  36.10990  43.75417  43.77057
  Beta virt. eigenvalues --   43.88643  50.48827  50.50021  50.60641  50.62045
  Beta virt. eigenvalues --  185.54373 217.12572 982.32737
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.667491  -4.578968  -0.640534  -0.061573   0.043399  -0.044672
     2  C   -4.578968   8.565130   0.025967   0.016459  -0.088752   0.074246
     3  C   -0.640534   0.025967   6.126330   0.394452   0.416389   0.378286
     4  H   -0.061573   0.016459   0.394452   0.555557  -0.014981  -0.049141
     5  H    0.043399  -0.088752   0.416389  -0.014981   0.533276  -0.038332
     6  H   -0.044672   0.074246   0.378286  -0.049141  -0.038332   0.539275
     7  C    0.759020  -0.696084  -0.405461  -0.007820  -0.008561  -0.008071
     8  H   -0.095340  -0.031720   0.029356  -0.003845   0.004775  -0.003146
     9  H    0.046196   0.093381  -0.034122  -0.001513   0.003289   0.003620
    10  H   -0.068442  -0.040839   0.016783  -0.000332  -0.003712   0.006374
    11  C   -4.817407   1.063614   0.494840   0.034923   0.001963  -0.039728
    12  O   -0.022193   0.047812   0.003322   0.000865   0.000222   0.001213
    13  N   -1.859280   0.513207   0.215557  -0.001392  -0.003246   0.007163
    14  H   -0.068139   0.030847   0.004784  -0.001268  -0.000405   0.000951
    15  H    0.143721  -0.023956  -0.046893   0.000641   0.001163  -0.000795
    16  Cu   0.090756   0.074923  -0.085584   0.000553  -0.002688   0.000840
    17  H   -0.021143   0.001213   0.000337   0.000231   0.000026  -0.000049
    18  H    0.001598  -0.000459   0.000058  -0.000006  -0.000001   0.000003
    19  H    0.000293   0.000020  -0.000024   0.000000   0.000000  -0.000001
    20  C    0.013240  -0.003065  -0.000652  -0.000024  -0.000018  -0.000007
    21  C   -0.038100   0.002027   0.001222  -0.000021   0.000046  -0.000122
    22  H   -0.000019   0.000051   0.000030   0.000000   0.000001  -0.000001
    23  C    0.013470   0.000714   0.000711  -0.000053   0.000012   0.000061
    24  H    0.007230  -0.003051  -0.000586  -0.000003  -0.000008   0.000000
    25  O   -0.002098   0.000164   0.000016   0.000001   0.000000   0.000001
    26  C    0.141370  -0.018892  -0.004317   0.000110  -0.000205  -0.000006
    27  H    0.000520   0.000040   0.000006  -0.000001   0.000000  -0.000001
    28  N    0.069973  -0.009199  -0.004009   0.000253  -0.000038  -0.000442
    29  C   -0.071584   0.020729  -0.004925   0.000086  -0.000045  -0.000109
    30  O   -0.014740   0.005848  -0.000463   0.000021  -0.000009   0.000028
    31  H   -0.002077   0.000093  -0.000037  -0.000001   0.000000   0.000002
    32  H   -0.000567   0.000178   0.000015  -0.000008   0.000000   0.000003
    33  Cl  -0.073458   0.031093   0.003135  -0.000030   0.000041  -0.000039
    34  H   -0.107185   0.589920  -0.066714  -0.011071  -0.014391   0.011671
    35  H    0.863622  -0.173145  -0.115967  -0.004899   0.001795   0.001238
    36  O   -0.071864   0.006389   0.064642   0.001082   0.001931  -0.013120
    37  H   -0.096710   0.021888  -0.012411   0.000947  -0.000375  -0.002092
    38  H   -0.010455   0.002038  -0.000055   0.000008  -0.000002   0.000002
    39  H    0.039595  -0.010603  -0.001534  -0.000078  -0.000012   0.000037
    40  H   -0.055208   0.013314   0.003999   0.000093   0.000037  -0.000056
               7          8          9         10         11         12
     1  C    0.759020  -0.095340   0.046196  -0.068442  -4.817407  -0.022193
     2  C   -0.696084  -0.031720   0.093381  -0.040839   1.063614   0.047812
     3  C   -0.405461   0.029356  -0.034122   0.016783   0.494840   0.003322
     4  H   -0.007820  -0.003845  -0.001513  -0.000332   0.034923   0.000865
     5  H   -0.008561   0.004775   0.003289  -0.003712   0.001963   0.000222
     6  H   -0.008071  -0.003146   0.003620   0.006374  -0.039728   0.001213
     7  C    6.487329   0.327372   0.343451   0.409642  -0.653100  -0.011796
     8  H    0.327372   0.648776  -0.063086  -0.027346   0.078502   0.004067
     9  H    0.343451  -0.063086   0.535961  -0.024452  -0.076466   0.001356
    10  H    0.409642  -0.027346  -0.024452   0.504627   0.016759   0.000293
    11  C   -0.653100   0.078502  -0.076466   0.016759   9.216318   0.314712
    12  O   -0.011796   0.004067   0.001356   0.000293   0.314712   7.856191
    13  N    0.003370   0.025026  -0.042031   0.026665   0.643417  -0.067557
    14  H    0.019102   0.001006  -0.001076   0.001170  -0.068558   0.004836
    15  H   -0.010402  -0.017463   0.008406  -0.005566   0.011074  -0.010570
    16  Cu   0.113147   0.069053   0.003778  -0.003560  -0.828865   0.288872
    17  H    0.000693   0.000049  -0.000202   0.000019   0.011638   0.001259
    18  H   -0.000075  -0.000046   0.000006   0.000000   0.000923  -0.000297
    19  H    0.000008  -0.000020   0.000007  -0.000001  -0.000417  -0.000100
    20  C    0.000039  -0.000651   0.000163  -0.000026  -0.009509  -0.004009
    21  C    0.001904   0.001396  -0.000808   0.000134  -0.001926   0.009710
    22  H   -0.000030   0.000040  -0.000004   0.000000   0.000755   0.000042
    23  C    0.000142   0.000830  -0.000106   0.000019  -0.007742   0.002973
    24  H    0.000307  -0.000302   0.000081  -0.000017  -0.001222  -0.000241
    25  O   -0.000105   0.000058  -0.000007  -0.000001   0.003194   0.000293
    26  C   -0.003420  -0.012841   0.002834  -0.000480   0.060628  -0.047898
    27  H    0.000020   0.000003  -0.000003   0.000000  -0.000794   0.000078
    28  N    0.014303  -0.008568   0.000924   0.000288  -0.094773   0.002755
    29  C   -0.000208  -0.004555   0.001742  -0.000100  -0.107288  -0.003053
    30  O    0.002448   0.000140  -0.000201   0.000088  -0.040303  -0.012958
    31  H   -0.000185  -0.000007   0.000032  -0.000005   0.001648   0.000376
    32  H    0.000001   0.000018  -0.000004   0.000001  -0.000438   0.000017
    33  Cl  -0.054379  -0.000351   0.002296   0.000798   0.231785  -0.030555
    34  H   -0.065791  -0.017941   0.013593  -0.001435  -0.063917  -0.000379
    35  H    0.039891   0.003505   0.002522  -0.007221  -0.204021  -0.019974
    36  O   -0.053523  -0.005655   0.008060   0.001336   0.368357  -0.100600
    37  H   -0.003524   0.001481  -0.001724   0.000182   0.088530  -0.008182
    38  H   -0.000626  -0.000315   0.000051  -0.000006   0.005003  -0.000988
    39  H    0.004438  -0.001616   0.000522  -0.000092  -0.023934   0.001386
    40  H   -0.004473   0.002575  -0.000799   0.000169   0.028836  -0.000869
              13         14         15         16         17         18
     1  C   -1.859280  -0.068139   0.143721   0.090756  -0.021143   0.001598
     2  C    0.513207   0.030847  -0.023956   0.074923   0.001213  -0.000459
     3  C    0.215557   0.004784  -0.046893  -0.085584   0.000337   0.000058
     4  H   -0.001392  -0.001268   0.000641   0.000553   0.000231  -0.000006
     5  H   -0.003246  -0.000405   0.001163  -0.002688   0.000026  -0.000001
     6  H    0.007163   0.000951  -0.000795   0.000840  -0.000049   0.000003
     7  C    0.003370   0.019102  -0.010402   0.113147   0.000693  -0.000075
     8  H    0.025026   0.001006  -0.017463   0.069053   0.000049  -0.000046
     9  H   -0.042031  -0.001076   0.008406   0.003778  -0.000202   0.000006
    10  H    0.026665   0.001170  -0.005566  -0.003560   0.000019   0.000000
    11  C    0.643417  -0.068558   0.011074  -0.828865   0.011638   0.000923
    12  O   -0.067557   0.004836  -0.010570   0.288872   0.001259  -0.000297
    13  N    7.119029   0.385290   0.298482  -0.313090   0.009490   0.001675
    14  H    0.385290   0.363804  -0.040427   0.024185   0.000568  -0.000240
    15  H    0.298482  -0.040427   0.432067  -0.145232   0.003040   0.000004
    16  Cu  -0.313090   0.024185  -0.145232  31.960273  -0.038479   0.007794
    17  H    0.009490   0.000568   0.003040  -0.038479   0.527911  -0.017782
    18  H    0.001675  -0.000240   0.000004   0.007794  -0.017782   0.574294
    19  H   -0.000447  -0.000032   0.000203  -0.014261   0.008106  -0.045053
    20  C   -0.003696  -0.001404   0.002572  -0.087269  -0.149997   0.396114
    21  C    0.003412  -0.002939  -0.009221   0.319085   0.634696  -0.029379
    22  H    0.000343  -0.000234  -0.000074   0.002423   0.007228  -0.000919
    23  C    0.004291   0.004138  -0.006939   0.159726  -0.141036   0.029080
    24  H   -0.003818  -0.002626   0.002445   0.015804  -0.007866  -0.004483
    25  O    0.001216  -0.000037   0.000149  -0.017222   0.003372  -0.004257
    26  C    0.016001  -0.004761   0.045918  -1.448480  -0.005905  -0.010788
    27  H   -0.000228   0.000052  -0.000142   0.005808  -0.014102  -0.019777
    28  N   -0.029878   0.010852   0.007075  -0.263719  -0.020167  -0.006586
    29  C   -0.050191   0.001074   0.013901  -0.218862  -0.004934  -0.054295
    30  O    0.012738   0.002438  -0.001608   0.214178  -0.006121   0.003253
    31  H    0.000098  -0.000113   0.000483   0.003193   0.002761  -0.003400
    32  H    0.000054   0.000203  -0.000175  -0.000912  -0.012114   0.002591
    33  Cl   0.089995  -0.009088   0.092587  -1.114374   0.001059   0.000301
    34  H   -0.037589   0.002209  -0.002854   0.026814  -0.000619  -0.000003
    35  H   -0.158937  -0.014129   0.020945   0.021896  -0.005309   0.000316
    36  O    0.012492   0.000981  -0.002744  -0.027887  -0.000003  -0.000035
    37  H   -0.000865  -0.001568   0.001565  -0.000032  -0.000004  -0.000005
    38  H    0.001588  -0.000571   0.001785  -0.080377   0.022761  -0.007239
    39  H   -0.017599   0.002459   0.003230   0.074222  -0.002457  -0.000195
    40  H    0.025245  -0.002503  -0.013781   0.068396  -0.008524   0.002823
              19         20         21         22         23         24
     1  C    0.000293   0.013240  -0.038100  -0.000019   0.013470   0.007230
     2  C    0.000020  -0.003065   0.002027   0.000051   0.000714  -0.003051
     3  C   -0.000024  -0.000652   0.001222   0.000030   0.000711  -0.000586
     4  H    0.000000  -0.000024  -0.000021   0.000000  -0.000053  -0.000003
     5  H    0.000000  -0.000018   0.000046   0.000001   0.000012  -0.000008
     6  H   -0.000001  -0.000007  -0.000122  -0.000001   0.000061   0.000000
     7  C    0.000008   0.000039   0.001904  -0.000030   0.000142   0.000307
     8  H   -0.000020  -0.000651   0.001396   0.000040   0.000830  -0.000302
     9  H    0.000007   0.000163  -0.000808  -0.000004  -0.000106   0.000081
    10  H   -0.000001  -0.000026   0.000134   0.000000   0.000019  -0.000017
    11  C   -0.000417  -0.009509  -0.001926   0.000755  -0.007742  -0.001222
    12  O   -0.000100  -0.004009   0.009710   0.000042   0.002973  -0.000241
    13  N   -0.000447  -0.003696   0.003412   0.000343   0.004291  -0.003818
    14  H   -0.000032  -0.001404  -0.002939  -0.000234   0.004138  -0.002626
    15  H    0.000203   0.002572  -0.009221  -0.000074  -0.006939   0.002445
    16  Cu  -0.014261  -0.087269   0.319085   0.002423   0.159726   0.015804
    17  H    0.008106  -0.149997   0.634696   0.007228  -0.141036  -0.007866
    18  H   -0.045053   0.396114  -0.029379  -0.000919   0.029080  -0.004483
    19  H    0.507928   0.347340   0.076426   0.007791  -0.035102  -0.003083
    20  C    0.347340   6.307465  -0.916286  -0.036392  -0.165861   0.043120
    21  C    0.076426  -0.916286  12.145996   0.133369  -0.796043  -0.132976
    22  H    0.007791  -0.036392   0.133369   0.517995   0.351162  -0.050007
    23  C   -0.035102  -0.165861  -0.796043   0.351162   6.404679   0.430321
    24  H   -0.003083   0.043120  -0.132976  -0.050007   0.430321   0.616405
    25  O   -0.006470   0.031111  -0.083852   0.000790   0.003827  -0.000194
    26  C    0.019346   0.315935  -8.764988  -0.062634   0.363447  -0.015196
    27  H   -0.030026   0.445447  -0.091580   0.001046   0.009675   0.002501
    28  N   -0.006561   0.019847   1.190941  -0.001851   0.023770  -0.000380
    29  C   -0.020079   0.257343   1.871092  -0.016847  -0.421532   0.009954
    30  O   -0.003468   0.006397  -0.008136   0.000626   0.008262  -0.002157
    31  H    0.000225  -0.005501   0.038236  -0.000196  -0.007199   0.000279
    32  H    0.002317   0.005814  -0.021818  -0.028575   0.399139  -0.027682
    33  Cl   0.000616   0.009452   0.001693  -0.000506  -0.012253   0.000860
    34  H    0.000011   0.000304  -0.000249  -0.000023  -0.000337   0.000190
    35  H    0.000058   0.003184  -0.007658  -0.000080   0.002534   0.002015
    36  O    0.000000  -0.000120   0.000521  -0.000003   0.000155   0.000007
    37  H    0.000003   0.000042  -0.000555   0.000004  -0.000076   0.000043
    38  H    0.012498  -0.054537  -0.110319   0.005690  -0.101638  -0.008646
    39  H   -0.000388   0.011912  -0.099276  -0.001476   0.040354   0.008800
    40  H   -0.001690  -0.019669   0.260903   0.002659  -0.023005  -0.012096
              25         26         27         28         29         30
     1  C   -0.002098   0.141370   0.000520   0.069973  -0.071584  -0.014740
     2  C    0.000164  -0.018892   0.000040  -0.009199   0.020729   0.005848
     3  C    0.000016  -0.004317   0.000006  -0.004009  -0.004925  -0.000463
     4  H    0.000001   0.000110  -0.000001   0.000253   0.000086   0.000021
     5  H    0.000000  -0.000205   0.000000  -0.000038  -0.000045  -0.000009
     6  H    0.000001  -0.000006  -0.000001  -0.000442  -0.000109   0.000028
     7  C   -0.000105  -0.003420   0.000020   0.014303  -0.000208   0.002448
     8  H    0.000058  -0.012841   0.000003  -0.008568  -0.004555   0.000140
     9  H   -0.000007   0.002834  -0.000003   0.000924   0.001742  -0.000201
    10  H   -0.000001  -0.000480   0.000000   0.000288  -0.000100   0.000088
    11  C    0.003194   0.060628  -0.000794  -0.094773  -0.107288  -0.040303
    12  O    0.000293  -0.047898   0.000078   0.002755  -0.003053  -0.012958
    13  N    0.001216   0.016001  -0.000228  -0.029878  -0.050191   0.012738
    14  H   -0.000037  -0.004761   0.000052   0.010852   0.001074   0.002438
    15  H    0.000149   0.045918  -0.000142   0.007075   0.013901  -0.001608
    16  Cu  -0.017222  -1.448480   0.005808  -0.263719  -0.218862   0.214178
    17  H    0.003372  -0.005905  -0.014102  -0.020167  -0.004934  -0.006121
    18  H   -0.004257  -0.010788  -0.019777  -0.006586  -0.054295   0.003253
    19  H   -0.006470   0.019346  -0.030026  -0.006561  -0.020079  -0.003468
    20  C    0.031111   0.315935   0.445447   0.019847   0.257343   0.006397
    21  C   -0.083852  -8.764988  -0.091580   1.190941   1.871092  -0.008136
    22  H    0.000790  -0.062634   0.001046  -0.001851  -0.016847   0.000626
    23  C    0.003827   0.363447   0.009675   0.023770  -0.421532   0.008262
    24  H   -0.000194  -0.015196   0.002501  -0.000380   0.009954  -0.002157
    25  O    7.725261  -0.019079   0.003647   0.003123   0.360911  -0.111643
    26  C   -0.019079  23.756016  -0.023052  -2.698497  -5.348047   0.009164
    27  H    0.003647  -0.023052   0.522631   0.009770   0.010414   0.000132
    28  N    0.003123  -2.698497   0.009770   7.301466   0.573360  -0.024804
    29  C    0.360911  -5.348047   0.010414   0.573360   8.665020   0.316374
    30  O   -0.111643   0.009164   0.000132  -0.024804   0.316374   7.878151
    31  H    0.273780  -0.142974  -0.000287  -0.000160   0.106873  -0.007243
    32  H    0.000211  -0.044375  -0.000735   0.017151   0.009413   0.000315
    33  Cl   0.003914   0.124772  -0.000077   0.166904   0.121253  -0.030633
    34  H   -0.000007   0.000858   0.000001   0.000063   0.001369  -0.000103
    35  H   -0.000211   0.014854   0.000069  -0.002692  -0.003068  -0.002150
    36  O   -0.000022   0.001289  -0.000003   0.000956  -0.002187   0.000506
    37  H   -0.000006   0.001853  -0.000016  -0.000246  -0.000953  -0.000679
    38  H   -0.020582   0.918946  -0.004618  -0.192521  -0.158468  -0.012774
    39  H   -0.003213   0.068778   0.000202   0.346138  -0.034293  -0.006751
    40  H    0.002411  -0.388727   0.001208   0.384288   0.044251   0.007093
              31         32         33         34         35         36
     1  C   -0.002077  -0.000567  -0.073458  -0.107185   0.863622  -0.071864
     2  C    0.000093   0.000178   0.031093   0.589920  -0.173145   0.006389
     3  C   -0.000037   0.000015   0.003135  -0.066714  -0.115967   0.064642
     4  H   -0.000001  -0.000008  -0.000030  -0.011071  -0.004899   0.001082
     5  H    0.000000   0.000000   0.000041  -0.014391   0.001795   0.001931
     6  H    0.000002   0.000003  -0.000039   0.011671   0.001238  -0.013120
     7  C   -0.000185   0.000001  -0.054379  -0.065791   0.039891  -0.053523
     8  H   -0.000007   0.000018  -0.000351  -0.017941   0.003505  -0.005655
     9  H    0.000032  -0.000004   0.002296   0.013593   0.002522   0.008060
    10  H   -0.000005   0.000001   0.000798  -0.001435  -0.007221   0.001336
    11  C    0.001648  -0.000438   0.231785  -0.063917  -0.204021   0.368357
    12  O    0.000376   0.000017  -0.030555  -0.000379  -0.019974  -0.100600
    13  N    0.000098   0.000054   0.089995  -0.037589  -0.158937   0.012492
    14  H   -0.000113   0.000203  -0.009088   0.002209  -0.014129   0.000981
    15  H    0.000483  -0.000175   0.092587  -0.002854   0.020945  -0.002744
    16  Cu   0.003193  -0.000912  -1.114374   0.026814   0.021896  -0.027887
    17  H    0.002761  -0.012114   0.001059  -0.000619  -0.005309  -0.000003
    18  H   -0.003400   0.002591   0.000301  -0.000003   0.000316  -0.000035
    19  H    0.000225   0.002317   0.000616   0.000011   0.000058   0.000000
    20  C   -0.005501   0.005814   0.009452   0.000304   0.003184  -0.000120
    21  C    0.038236  -0.021818   0.001693  -0.000249  -0.007658   0.000521
    22  H   -0.000196  -0.028575  -0.000506  -0.000023  -0.000080  -0.000003
    23  C   -0.007199   0.399139  -0.012253  -0.000337   0.002534   0.000155
    24  H    0.000279  -0.027682   0.000860   0.000190   0.002015   0.000007
    25  O    0.273780   0.000211   0.003914  -0.000007  -0.000211  -0.000022
    26  C   -0.142974  -0.044375   0.124772   0.000858   0.014854   0.001289
    27  H   -0.000287  -0.000735  -0.000077   0.000001   0.000069  -0.000003
    28  N   -0.000160   0.017151   0.166904   0.000063  -0.002692   0.000956
    29  C    0.106873   0.009413   0.121253   0.001369  -0.003068  -0.002187
    30  O   -0.007243   0.000315  -0.030633  -0.000103  -0.002150   0.000506
    31  H    0.374980  -0.000110   0.000372   0.000003   0.000017  -0.000106
    32  H   -0.000110   0.529364   0.000029   0.000008  -0.000057   0.000007
    33  Cl   0.000372   0.000029  18.193065  -0.000255  -0.001960   0.003462
    34  H    0.000003   0.000008  -0.000255   0.522402  -0.003398   0.001605
    35  H    0.000017  -0.000057  -0.001960  -0.003398   0.456934  -0.020848
    36  O   -0.000106   0.000007   0.003462   0.001605  -0.020848   7.736850
    37  H    0.000064  -0.000012   0.001096  -0.000954   0.006199   0.245706
    38  H    0.004096  -0.001908   0.005117   0.000001  -0.000376  -0.000015
    39  H   -0.000560  -0.000053   0.012916   0.000684   0.002881   0.000045
    40  H   -0.000061   0.003233  -0.008553  -0.000957  -0.004828  -0.000001
              37         38         39         40
     1  C   -0.096710  -0.010455   0.039595  -0.055208
     2  C    0.021888   0.002038  -0.010603   0.013314
     3  C   -0.012411  -0.000055  -0.001534   0.003999
     4  H    0.000947   0.000008  -0.000078   0.000093
     5  H   -0.000375  -0.000002  -0.000012   0.000037
     6  H   -0.002092   0.000002   0.000037  -0.000056
     7  C   -0.003524  -0.000626   0.004438  -0.004473
     8  H    0.001481  -0.000315  -0.001616   0.002575
     9  H   -0.001724   0.000051   0.000522  -0.000799
    10  H    0.000182  -0.000006  -0.000092   0.000169
    11  C    0.088530   0.005003  -0.023934   0.028836
    12  O   -0.008182  -0.000988   0.001386  -0.000869
    13  N   -0.000865   0.001588  -0.017599   0.025245
    14  H   -0.001568  -0.000571   0.002459  -0.002503
    15  H    0.001565   0.001785   0.003230  -0.013781
    16  Cu  -0.000032  -0.080377   0.074222   0.068396
    17  H   -0.000004   0.022761  -0.002457  -0.008524
    18  H   -0.000005  -0.007239  -0.000195   0.002823
    19  H    0.000003   0.012498  -0.000388  -0.001690
    20  C    0.000042  -0.054537   0.011912  -0.019669
    21  C   -0.000555  -0.110319  -0.099276   0.260903
    22  H    0.000004   0.005690  -0.001476   0.002659
    23  C   -0.000076  -0.101638   0.040354  -0.023005
    24  H    0.000043  -0.008646   0.008800  -0.012096
    25  O   -0.000006  -0.020582  -0.003213   0.002411
    26  C    0.001853   0.918946   0.068778  -0.388727
    27  H   -0.000016  -0.004618   0.000202   0.001208
    28  N   -0.000246  -0.192521   0.346138   0.384288
    29  C   -0.000953  -0.158468  -0.034293   0.044251
    30  O   -0.000679  -0.012774  -0.006751   0.007093
    31  H    0.000064   0.004096  -0.000560  -0.000061
    32  H   -0.000012  -0.001908  -0.000053   0.003233
    33  Cl   0.001096   0.005117   0.012916  -0.008553
    34  H   -0.000954   0.000001   0.000684  -0.000957
    35  H    0.006199  -0.000376   0.002881  -0.004828
    36  O    0.245706  -0.000015   0.000045  -0.000001
    37  H    0.392845   0.000027  -0.000037  -0.000016
    38  H    0.000027   0.449901  -0.012378  -0.001115
    39  H   -0.000037  -0.012378   0.376061  -0.060128
    40  H   -0.000016  -0.001115  -0.060128   0.485860
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.133664   0.008986   0.017932  -0.000781  -0.000378   0.000883
     2  C    0.008986   0.006050  -0.007742  -0.000588   0.000406   0.000932
     3  C    0.017932  -0.007742  -0.002620   0.000825  -0.000059  -0.001225
     4  H   -0.000781  -0.000588   0.000825  -0.000060  -0.000079   0.000050
     5  H   -0.000378   0.000406  -0.000059  -0.000079   0.000122   0.000082
     6  H    0.000883   0.000932  -0.001225   0.000050   0.000082  -0.000127
     7  C   -0.016790   0.002518   0.005973  -0.000227  -0.000600   0.000022
     8  H   -0.000920   0.000577   0.000027   0.000013  -0.000028   0.000018
     9  H   -0.002783   0.000667   0.000749  -0.000031  -0.000023   0.000098
    10  H    0.001078  -0.000517  -0.000262   0.000001  -0.000047  -0.000042
    11  C    0.140410  -0.014597  -0.013022   0.000938   0.000729  -0.000837
    12  O    0.003970  -0.003290   0.000559  -0.000020  -0.000027  -0.000051
    13  N    0.020825  -0.003159  -0.005112   0.000219   0.000073  -0.000211
    14  H   -0.002962   0.000299   0.000304  -0.000034  -0.000012   0.000024
    15  H   -0.002326  -0.000043   0.000337  -0.000062  -0.000026   0.000038
    16  Cu  -0.037162   0.010765   0.003131  -0.000087  -0.000018   0.000405
    17  H    0.001246  -0.000121  -0.000031   0.000004   0.000000  -0.000004
    18  H   -0.000099   0.000011  -0.000001   0.000000   0.000000   0.000001
    19  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000351   0.000038  -0.000008   0.000000   0.000000   0.000001
    21  C   -0.005054   0.000454   0.000043  -0.000017   0.000000   0.000014
    22  H   -0.000032   0.000002   0.000000   0.000000   0.000000   0.000000
    23  C    0.001008  -0.000040   0.000011   0.000004   0.000000  -0.000002
    24  H    0.000212  -0.000034   0.000001   0.000000   0.000000   0.000000
    25  O   -0.000020   0.000003  -0.000001   0.000000   0.000000   0.000000
    26  C    0.013667  -0.001083  -0.000194   0.000031   0.000001  -0.000032
    27  H   -0.000055   0.000001   0.000001   0.000000   0.000000   0.000000
    28  N   -0.005342   0.000235   0.000358  -0.000041  -0.000005   0.000027
    29  C   -0.011648   0.000570   0.000124  -0.000028  -0.000002   0.000026
    30  O   -0.002600   0.000503  -0.000050   0.000001   0.000000   0.000009
    31  H   -0.000106   0.000003  -0.000001   0.000000   0.000000   0.000000
    32  H    0.000018   0.000007  -0.000001   0.000000   0.000000   0.000000
    33  Cl   0.003229  -0.001299  -0.000222  -0.000006   0.000010  -0.000015
    34  H   -0.003951   0.002863  -0.000210  -0.000011   0.000033   0.000044
    35  H   -0.003981   0.001362   0.000733  -0.000071   0.000027   0.000108
    36  O    0.000258  -0.001676   0.000214  -0.000014  -0.000033  -0.000048
    37  H    0.004006  -0.000525  -0.000010   0.000027   0.000016  -0.000027
    38  H    0.000320  -0.000037  -0.000003   0.000000   0.000000   0.000000
    39  H    0.000935  -0.000099   0.000013   0.000002   0.000000  -0.000001
    40  H   -0.000396   0.000177  -0.000036  -0.000001   0.000003   0.000001
               7          8          9         10         11         12
     1  C   -0.016790  -0.000920  -0.002783   0.001078   0.140410   0.003970
     2  C    0.002518   0.000577   0.000667  -0.000517  -0.014597  -0.003290
     3  C    0.005973   0.000027   0.000749  -0.000262  -0.013022   0.000559
     4  H   -0.000227   0.000013  -0.000031   0.000001   0.000938  -0.000020
     5  H   -0.000600  -0.000028  -0.000023  -0.000047   0.000729  -0.000027
     6  H    0.000022   0.000018   0.000098  -0.000042  -0.000837  -0.000051
     7  C   -0.006842   0.000018  -0.000785   0.000129   0.017387   0.000385
     8  H    0.000018  -0.000297  -0.000029   0.000145  -0.000283  -0.000129
     9  H   -0.000785  -0.000029  -0.000258   0.000052   0.002701   0.000024
    10  H    0.000129   0.000145   0.000052  -0.000178  -0.000379   0.000005
    11  C    0.017387  -0.000283   0.002701  -0.000379  -0.140723   0.003924
    12  O    0.000385  -0.000129   0.000024   0.000005   0.003924   0.075650
    13  N    0.006214   0.001202   0.000599  -0.000347  -0.037896  -0.019299
    14  H   -0.000387   0.000030  -0.000028   0.000007   0.002810  -0.000106
    15  H   -0.001551  -0.000139  -0.000035  -0.000105   0.005756  -0.000728
    16  Cu  -0.002871  -0.001050  -0.000926   0.000546   0.025289  -0.021694
    17  H    0.000035   0.000001   0.000005  -0.000002  -0.001090   0.000078
    18  H   -0.000004   0.000001   0.000000   0.000000   0.000086  -0.000077
    19  H    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000001
    20  C   -0.000015   0.000001   0.000000  -0.000001   0.000230  -0.000306
    21  C   -0.000082   0.000034  -0.000014  -0.000001   0.003827  -0.000695
    22  H   -0.000001   0.000001   0.000000   0.000000   0.000022  -0.000001
    23  C    0.000043  -0.000019   0.000000   0.000003  -0.000861   0.000265
    24  H    0.000001  -0.000006   0.000000   0.000000  -0.000058   0.000015
    25  O   -0.000001   0.000001   0.000000   0.000000  -0.000005  -0.000120
    26  C    0.000393  -0.000070   0.000049  -0.000003  -0.013316   0.001838
    27  H   -0.000001   0.000000   0.000000   0.000000   0.000063   0.000000
    28  N   -0.000784   0.000106  -0.000049  -0.000010   0.009997   0.002985
    29  C   -0.000741   0.000061  -0.000042  -0.000013   0.014334  -0.002126
    30  O   -0.000060   0.000057  -0.000020  -0.000002   0.000259  -0.008671
    31  H   -0.000010   0.000002   0.000000   0.000000   0.000168  -0.000096
    32  H    0.000002   0.000000   0.000000   0.000000  -0.000058  -0.000001
    33  Cl  -0.000389   0.000661   0.000141  -0.000142   0.001059  -0.000952
    34  H   -0.001204  -0.000054  -0.000099   0.000062   0.002257  -0.000147
    35  H   -0.000821  -0.000106  -0.000089   0.000073   0.003774  -0.000073
    36  O    0.000098   0.000018  -0.000042  -0.000014   0.000710   0.000587
    37  H    0.000429  -0.000030   0.000061   0.000008  -0.004194   0.000594
    38  H    0.000002   0.000001   0.000002  -0.000001  -0.000183   0.000009
    39  H    0.000089  -0.000061   0.000000   0.000006  -0.000842   0.000224
    40  H    0.000035   0.000067   0.000001  -0.000003  -0.000414  -0.000194
              13         14         15         16         17         18
     1  C    0.020825  -0.002962  -0.002326  -0.037162   0.001246  -0.000099
     2  C   -0.003159   0.000299  -0.000043   0.010765  -0.000121   0.000011
     3  C   -0.005112   0.000304   0.000337   0.003131  -0.000031  -0.000001
     4  H    0.000219  -0.000034  -0.000062  -0.000087   0.000004   0.000000
     5  H    0.000073  -0.000012  -0.000026  -0.000018   0.000000   0.000000
     6  H   -0.000211   0.000024   0.000038   0.000405  -0.000004   0.000001
     7  C    0.006214  -0.000387  -0.001551  -0.002871   0.000035  -0.000004
     8  H    0.001202   0.000030  -0.000139  -0.001050   0.000001   0.000001
     9  H    0.000599  -0.000028  -0.000035  -0.000926   0.000005   0.000000
    10  H   -0.000347   0.000007  -0.000105   0.000546  -0.000002   0.000000
    11  C   -0.037896   0.002810   0.005756   0.025289  -0.001090   0.000086
    12  O   -0.019299  -0.000106  -0.000728  -0.021694   0.000078  -0.000077
    13  N    0.112903   0.000715   0.000876   0.004877  -0.000811   0.000070
    14  H    0.000715  -0.002419  -0.000185   0.001021   0.000062  -0.000003
    15  H    0.000876  -0.000185  -0.003180  -0.001565   0.000023  -0.000004
    16  Cu   0.004877   0.001021  -0.001565   0.815770  -0.000582  -0.000273
    17  H   -0.000811   0.000062   0.000023  -0.000582  -0.000177   0.000002
    18  H    0.000070  -0.000003  -0.000004  -0.000273   0.000002  -0.000129
    19  H    0.000013   0.000002   0.000004  -0.000121   0.000003   0.000124
    20  C    0.000550  -0.000031   0.000041  -0.000611  -0.000375   0.000602
    21  C    0.001283  -0.000125  -0.000367   0.024705   0.001542  -0.000369
    22  H    0.000024  -0.000003  -0.000005   0.000100   0.000032  -0.000032
    23  C   -0.000813   0.000149   0.000058  -0.003131  -0.000040   0.000053
    24  H   -0.000090  -0.000023   0.000018  -0.000180   0.000005   0.000004
    25  O    0.000026   0.000006   0.000004  -0.001377  -0.000032   0.000089
    26  C   -0.001870   0.000145   0.001335  -0.046507  -0.002120   0.000273
    27  H    0.000019  -0.000004  -0.000003   0.000232   0.000077  -0.000028
    28  N   -0.010790  -0.000956  -0.001757   0.020277   0.001675  -0.000302
    29  C    0.005213  -0.000636  -0.000984   0.025381   0.001085  -0.000338
    30  O    0.004398   0.000139   0.000117  -0.024588  -0.000210   0.000261
    31  H    0.000049  -0.000005  -0.000009  -0.000132  -0.000007  -0.000018
    32  H   -0.000025   0.000019   0.000006  -0.000087  -0.000071   0.000045
    33  Cl  -0.003937  -0.000203   0.000510   0.019492   0.000022   0.000000
    34  H    0.001327  -0.000075   0.000038  -0.000979   0.000005   0.000002
    35  H    0.002090  -0.000195   0.000135  -0.003535   0.000062   0.000007
    36  O   -0.001154  -0.000044  -0.000110  -0.000939   0.000004  -0.000003
    37  H   -0.000492   0.000018   0.000064  -0.000176  -0.000009   0.000000
    38  H   -0.000180  -0.000001   0.000001  -0.001115  -0.000092  -0.000057
    39  H   -0.000646   0.000110   0.000133  -0.004897  -0.000043   0.000014
    40  H    0.000066   0.000104   0.000156   0.000483  -0.000183   0.000030
              19         20         21         22         23         24
     1  C    0.000002  -0.000351  -0.005054  -0.000032   0.001008   0.000212
     2  C    0.000000   0.000038   0.000454   0.000002  -0.000040  -0.000034
     3  C    0.000000  -0.000008   0.000043   0.000000   0.000011   0.000001
     4  H    0.000000   0.000000  -0.000017   0.000000   0.000004   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000001   0.000014   0.000000  -0.000002   0.000000
     7  C    0.000000  -0.000015  -0.000082  -0.000001   0.000043   0.000001
     8  H    0.000000   0.000001   0.000034   0.000001  -0.000019  -0.000006
     9  H    0.000000   0.000000  -0.000014   0.000000   0.000000   0.000000
    10  H    0.000000  -0.000001  -0.000001   0.000000   0.000003   0.000000
    11  C   -0.000004   0.000230   0.003827   0.000022  -0.000861  -0.000058
    12  O    0.000001  -0.000306  -0.000695  -0.000001   0.000265   0.000015
    13  N    0.000013   0.000550   0.001283   0.000024  -0.000813  -0.000090
    14  H    0.000002  -0.000031  -0.000125  -0.000003   0.000149  -0.000023
    15  H    0.000004   0.000041  -0.000367  -0.000005   0.000058   0.000018
    16  Cu  -0.000121  -0.000611   0.024705   0.000100  -0.003131  -0.000180
    17  H    0.000003  -0.000375   0.001542   0.000032  -0.000040   0.000005
    18  H    0.000124   0.000602  -0.000369  -0.000032   0.000053   0.000004
    19  H   -0.000092   0.000331  -0.000054   0.000048  -0.000387  -0.000004
    20  C    0.000331   0.004163  -0.001971   0.000120  -0.002034  -0.000101
    21  C   -0.000054  -0.001971  -0.033350  -0.000521   0.008437  -0.000182
    22  H    0.000048   0.000120  -0.000521  -0.000122   0.000624   0.000061
    23  C   -0.000387  -0.002034   0.008437   0.000624  -0.005089  -0.000343
    24  H   -0.000004  -0.000101  -0.000182   0.000061  -0.000343  -0.000062
    25  O    0.000005   0.000779  -0.000180   0.000013  -0.000286  -0.000018
    26  C   -0.000660  -0.002108   0.051754   0.000220  -0.009539   0.000844
    27  H   -0.000012  -0.000212  -0.000298   0.000005  -0.000047  -0.000014
    28  N    0.000056  -0.002381  -0.021164  -0.000085   0.005081  -0.000234
    29  C    0.000682   0.001815  -0.026475  -0.000579   0.008537   0.000119
    30  O   -0.000015   0.000791   0.000865   0.000037  -0.001026  -0.000109
    31  H    0.000043   0.000192  -0.000392  -0.000011   0.000117   0.000001
    32  H   -0.000012   0.000376  -0.000037   0.000059  -0.000509  -0.000073
    33  Cl   0.000010   0.000093  -0.001666  -0.000013   0.000200   0.000053
    34  H    0.000000   0.000006   0.000060   0.000000  -0.000026  -0.000002
    35  H   -0.000003   0.000041  -0.000016   0.000000  -0.000092   0.000017
    36  O    0.000000  -0.000011  -0.000007   0.000000   0.000007   0.000000
    37  H    0.000000  -0.000004   0.000028   0.000000  -0.000005   0.000000
    38  H   -0.000027  -0.000956   0.001625  -0.000003   0.000609   0.000081
    39  H   -0.000027  -0.000126   0.001687   0.000061  -0.000825  -0.000035
    40  H   -0.000001   0.000419   0.000312  -0.000001  -0.000157  -0.000053
              25         26         27         28         29         30
     1  C   -0.000020   0.013667  -0.000055  -0.005342  -0.011648  -0.002600
     2  C    0.000003  -0.001083   0.000001   0.000235   0.000570   0.000503
     3  C   -0.000001  -0.000194   0.000001   0.000358   0.000124  -0.000050
     4  H    0.000000   0.000031   0.000000  -0.000041  -0.000028   0.000001
     5  H    0.000000   0.000001   0.000000  -0.000005  -0.000002   0.000000
     6  H    0.000000  -0.000032   0.000000   0.000027   0.000026   0.000009
     7  C   -0.000001   0.000393  -0.000001  -0.000784  -0.000741  -0.000060
     8  H    0.000001  -0.000070   0.000000   0.000106   0.000061   0.000057
     9  H    0.000000   0.000049   0.000000  -0.000049  -0.000042  -0.000020
    10  H    0.000000  -0.000003   0.000000  -0.000010  -0.000013  -0.000002
    11  C   -0.000005  -0.013316   0.000063   0.009997   0.014334   0.000259
    12  O   -0.000120   0.001838   0.000000   0.002985  -0.002126  -0.008671
    13  N    0.000026  -0.001870   0.000019  -0.010790   0.005213   0.004398
    14  H    0.000006   0.000145  -0.000004  -0.000956  -0.000636   0.000139
    15  H    0.000004   0.001335  -0.000003  -0.001757  -0.000984   0.000117
    16  Cu  -0.001377  -0.046507   0.000232   0.020277   0.025381  -0.024588
    17  H   -0.000032  -0.002120   0.000077   0.001675   0.001085  -0.000210
    18  H    0.000089   0.000273  -0.000028  -0.000302  -0.000338   0.000261
    19  H    0.000005  -0.000660  -0.000012   0.000056   0.000682  -0.000015
    20  C    0.000779  -0.002108  -0.000212  -0.002381   0.001815   0.000791
    21  C   -0.000180   0.051754  -0.000298  -0.021164  -0.026475   0.000865
    22  H    0.000013   0.000220   0.000005  -0.000085  -0.000579   0.000037
    23  C   -0.000286  -0.009539  -0.000047   0.005081   0.008537  -0.001026
    24  H   -0.000018   0.000844  -0.000014  -0.000234   0.000119  -0.000109
    25  O    0.002364  -0.002180  -0.000010  -0.000698   0.001172   0.000691
    26  C   -0.002180  -0.108645   0.000888   0.033798   0.077049  -0.004939
    27  H   -0.000010   0.000888  -0.000068  -0.000171  -0.000356  -0.000024
    28  N   -0.000698   0.033798  -0.000171   0.096927  -0.028186  -0.017955
    29  C    0.001172   0.077049  -0.000356  -0.028186  -0.068224   0.006134
    30  O    0.000691  -0.004939  -0.000024  -0.017955   0.006134   0.075840
    31  H    0.000442   0.002074  -0.000007  -0.000312  -0.002130   0.000469
    32  H    0.000004  -0.000281  -0.000029   0.000087   0.000531   0.000008
    33  Cl   0.000018   0.004273  -0.000004  -0.006723  -0.001443   0.000538
    34  H    0.000001  -0.000057   0.000000   0.000027   0.000047   0.000025
    35  H    0.000002   0.000193  -0.000002  -0.000007   0.000078   0.000006
    36  O   -0.000001   0.000000   0.000000   0.000024  -0.000086  -0.000150
    37  H   -0.000004  -0.000159   0.000001   0.000104   0.000203  -0.000102
    38  H   -0.000237  -0.000619   0.000055   0.001326   0.000081  -0.000378
    39  H   -0.000020  -0.003488   0.000004   0.003585   0.003296  -0.000563
    40  H    0.000043  -0.001240   0.000019  -0.001330   0.001835   0.000713
              31         32         33         34         35         36
     1  C   -0.000106   0.000018   0.003229  -0.003951  -0.003981   0.000258
     2  C    0.000003   0.000007  -0.001299   0.002863   0.001362  -0.001676
     3  C   -0.000001  -0.000001  -0.000222  -0.000210   0.000733   0.000214
     4  H    0.000000   0.000000  -0.000006  -0.000011  -0.000071  -0.000014
     5  H    0.000000   0.000000   0.000010   0.000033   0.000027  -0.000033
     6  H    0.000000   0.000000  -0.000015   0.000044   0.000108  -0.000048
     7  C   -0.000010   0.000002  -0.000389  -0.001204  -0.000821   0.000098
     8  H    0.000002   0.000000   0.000661  -0.000054  -0.000106   0.000018
     9  H    0.000000   0.000000   0.000141  -0.000099  -0.000089  -0.000042
    10  H    0.000000   0.000000  -0.000142   0.000062   0.000073  -0.000014
    11  C    0.000168  -0.000058   0.001059   0.002257   0.003774   0.000710
    12  O   -0.000096  -0.000001  -0.000952  -0.000147  -0.000073   0.000587
    13  N    0.000049  -0.000025  -0.003937   0.001327   0.002090  -0.001154
    14  H   -0.000005   0.000019  -0.000203  -0.000075  -0.000195  -0.000044
    15  H   -0.000009   0.000006   0.000510   0.000038   0.000135  -0.000110
    16  Cu  -0.000132  -0.000087   0.019492  -0.000979  -0.003535  -0.000939
    17  H   -0.000007  -0.000071   0.000022   0.000005   0.000062   0.000004
    18  H   -0.000018   0.000045   0.000000   0.000002   0.000007  -0.000003
    19  H    0.000043  -0.000012   0.000010   0.000000  -0.000003   0.000000
    20  C    0.000192   0.000376   0.000093   0.000006   0.000041  -0.000011
    21  C   -0.000392  -0.000037  -0.001666   0.000060  -0.000016  -0.000007
    22  H   -0.000011   0.000059  -0.000013   0.000000   0.000000   0.000000
    23  C    0.000117  -0.000509   0.000200  -0.000026  -0.000092   0.000007
    24  H    0.000001  -0.000073   0.000053  -0.000002   0.000017   0.000000
    25  O    0.000442   0.000004   0.000018   0.000001   0.000002  -0.000001
    26  C    0.002074  -0.000281   0.004273  -0.000057   0.000193   0.000000
    27  H   -0.000007  -0.000029  -0.000004   0.000000  -0.000002   0.000000
    28  N   -0.000312   0.000087  -0.006723   0.000027  -0.000007   0.000024
    29  C   -0.002130   0.000531  -0.001443   0.000047   0.000078  -0.000086
    30  O    0.000469   0.000008   0.000538   0.000025   0.000006  -0.000150
    31  H   -0.000393   0.000011   0.000019   0.000001   0.000005  -0.000003
    32  H    0.000011   0.000149   0.000001   0.000000  -0.000004   0.000000
    33  Cl   0.000019   0.000001  -0.013587   0.000124   0.000264  -0.000082
    34  H    0.000001   0.000000   0.000124  -0.000078  -0.000115  -0.000052
    35  H    0.000005  -0.000004   0.000264  -0.000115  -0.000424  -0.000073
    36  O   -0.000003   0.000000  -0.000082  -0.000052  -0.000073   0.002470
    37  H    0.000004  -0.000001   0.000048   0.000008   0.000026   0.000681
    38  H   -0.000067  -0.000034   0.000085   0.000001   0.000013   0.000000
    39  H    0.000034  -0.000036   0.001182  -0.000021  -0.000025   0.000007
    40  H    0.000026   0.000005  -0.000508   0.000031   0.000010  -0.000001
              37         38         39         40
     1  C    0.004006   0.000320   0.000935  -0.000396
     2  C   -0.000525  -0.000037  -0.000099   0.000177
     3  C   -0.000010  -0.000003   0.000013  -0.000036
     4  H    0.000027   0.000000   0.000002  -0.000001
     5  H    0.000016   0.000000   0.000000   0.000003
     6  H   -0.000027   0.000000  -0.000001   0.000001
     7  C    0.000429   0.000002   0.000089   0.000035
     8  H   -0.000030   0.000001  -0.000061   0.000067
     9  H    0.000061   0.000002   0.000000   0.000001
    10  H    0.000008  -0.000001   0.000006  -0.000003
    11  C   -0.004194  -0.000183  -0.000842  -0.000414
    12  O    0.000594   0.000009   0.000224  -0.000194
    13  N   -0.000492  -0.000180  -0.000646   0.000066
    14  H    0.000018  -0.000001   0.000110   0.000104
    15  H    0.000064   0.000001   0.000133   0.000156
    16  Cu  -0.000176  -0.001115  -0.004897   0.000483
    17  H   -0.000009  -0.000092  -0.000043  -0.000183
    18  H    0.000000  -0.000057   0.000014   0.000030
    19  H    0.000000  -0.000027  -0.000027  -0.000001
    20  C   -0.000004  -0.000956  -0.000126   0.000419
    21  C    0.000028   0.001625   0.001687   0.000312
    22  H    0.000000  -0.000003   0.000061  -0.000001
    23  C   -0.000005   0.000609  -0.000825  -0.000157
    24  H    0.000000   0.000081  -0.000035  -0.000053
    25  O   -0.000004  -0.000237  -0.000020   0.000043
    26  C   -0.000159  -0.000619  -0.003488  -0.001240
    27  H    0.000001   0.000055   0.000004   0.000019
    28  N    0.000104   0.001326   0.003585  -0.001330
    29  C    0.000203   0.000081   0.003296   0.001835
    30  O   -0.000102  -0.000378  -0.000563   0.000713
    31  H    0.000004  -0.000067   0.000034   0.000026
    32  H   -0.000001  -0.000034  -0.000036   0.000005
    33  Cl   0.000048   0.000085   0.001182  -0.000508
    34  H    0.000008   0.000001  -0.000021   0.000031
    35  H    0.000026   0.000013  -0.000025   0.000010
    36  O    0.000681   0.000000   0.000007  -0.000001
    37  H   -0.000600   0.000000  -0.000006  -0.000002
    38  H    0.000000   0.001747  -0.000011  -0.000320
    39  H   -0.000006  -0.000011  -0.003651   0.000308
    40  H   -0.000002  -0.000320   0.000308  -0.002361
 Mulliken charges and spin densities:
               1          2
     1  C   -1.079742  -0.012416
     2  C    0.477426   0.002578
     3  C   -0.755950   0.000526
     4  H    0.151777  -0.000042
     5  H    0.167413   0.000166
     6  H    0.174916   0.000159
     7  C   -0.538996  -0.000392
     8  H    0.096787  -0.000179
     9  H    0.174331  -0.000105
    10  H    0.198284   0.000044
    11  C    0.362989   0.007966
    12  O   -0.200434   0.032310
    13  N    0.174001   0.076800
    14  H    0.359167  -0.002474
    15  H    0.247385  -0.003534
    16  Cu   0.145174   0.797871
    17  H    0.220354  -0.000032
    18  H    0.184487  -0.000067
    19  H    0.184028  -0.000098
    20  C   -0.758149  -0.001012
    21  C    0.423443   0.003632
    22  H    0.167823   0.000017
    23  C   -0.534568  -0.000065
    24  H    0.136275  -0.000190
    25  O   -0.148443   0.000474
    26  C   -0.796557  -0.010287
    27  H    0.172173   0.000016
    28  N    0.220889   0.077391
    29  C    0.140465   0.004337
    30  O   -0.181256   0.030400
    31  H    0.362613  -0.000037
    32  H    0.169464   0.000070
    33  Cl  -0.762100   0.000844
    34  H    0.224465  -0.000120
    35  H    0.306453  -0.000608
    36  O   -0.157645   0.000535
    37  H    0.368564  -0.000021
    38  H    0.351017   0.001635
    39  H    0.282010  -0.003735
    40  H    0.269667  -0.002355
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.773289  -0.013024
     2  C    0.701892   0.002458
     3  C   -0.261844   0.000808
     7  C   -0.069595  -0.000633
    11  C    0.362989   0.007966
    12  O   -0.200434   0.032310
    13  N    0.780553   0.070792
    16  Cu   0.145174   0.797871
    20  C   -0.217461  -0.001161
    21  C    0.643797   0.003600
    23  C   -0.061005  -0.000167
    25  O    0.214170   0.000437
    26  C   -0.445540  -0.008652
    28  N    0.772565   0.071301
    29  C    0.140465   0.004337
    30  O   -0.181256   0.030400
    33  Cl  -0.762100   0.000844
    36  O    0.210919   0.000514
 APT charges:
               1
     1  C    0.218150
     2  C    0.196903
     3  C    0.049045
     4  H   -0.023162
     5  H   -0.017943
     6  H    0.011176
     7  C    0.014837
     8  H   -0.008891
     9  H   -0.009372
    10  H   -0.004734
    11  C    1.603222
    12  O   -1.213682
    13  N   -0.723481
    14  H    0.237236
    15  H    0.266236
    16  Cu   1.941208
    17  H   -0.053867
    18  H   -0.016271
    19  H   -0.009294
    20  C    0.052489
    21  C    0.204828
    22  H   -0.012362
    23  C    0.048520
    24  H   -0.028752
    25  O   -0.965841
    26  C    0.196011
    27  H   -0.009123
    28  N   -0.717250
    29  C    1.620269
    30  O   -1.214890
    31  H    0.437273
    32  H   -0.013229
    33  Cl  -1.017696
    34  H   -0.053040
    35  H    0.027227
    36  O   -0.964781
    37  H    0.435105
    38  H    0.007386
    39  H    0.255256
    40  H    0.255282
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.245377
     2  C    0.143863
     3  C    0.019117
     7  C   -0.008160
    11  C    1.603222
    12  O   -1.213682
    13  N   -0.220008
    16  Cu   1.941208
    20  C    0.017801
    21  C    0.150961
    23  C   -0.005823
    25  O   -0.528568
    26  C    0.203397
    28  N   -0.206711
    29  C    1.620269
    30  O   -1.214890
    33  Cl  -1.017696
    36  O   -0.529676
 Electronic spatial extent (au):  <R**2>=           6878.2960
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.2330    Y=            -11.7635    Z=              0.1720  Tot=             12.2009
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -70.9852   YY=           -135.2049   ZZ=            -99.3619
   XY=             10.9950   XZ=             -3.2645   YZ=             13.8283
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             30.8655   YY=            -33.3543   ZZ=              2.4888
   XY=             10.9950   XZ=             -3.2645   YZ=             13.8283
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             22.5801  YYY=            -73.5676  ZZZ=             47.9223  XYY=             34.5026
  XXY=             -7.5087  XXZ=             13.5604  XZZ=              3.0081  YZZ=              0.5172
  YYZ=             27.1545  XYZ=              4.3004
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5886.2284 YYYY=          -1729.7591 ZZZZ=           -776.0755 XXXY=             58.6179
 XXXZ=             40.0760 YYYX=             87.9715 YYYZ=            108.2603 ZZZX=            -63.0917
 ZZZY=             61.9762 XXYY=          -1245.1215 XXZZ=          -1024.9905 YYZZ=           -426.0558
 XXYZ=             81.8522 YYXZ=             19.5445 ZZXY=             65.1876
 N-N= 2.163448022938D+03 E-N=-1.120076339909D+04  KE= 2.900689787494D+03
  Exact polarizability: 238.760   3.393 208.131   0.320   3.410 204.149
 Approx polarizability: 200.763   4.287 184.597  -1.363   2.488 183.756
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00223      -2.51130      -0.89609      -0.83768
     2  C(13)              0.00103       1.15914       0.41361       0.38665
     3  C(13)              0.00061       0.68269       0.24360       0.22772
     4  H(1)               0.00001       0.03204       0.01143       0.01069
     5  H(1)               0.00006       0.25704       0.09172       0.08574
     6  H(1)              -0.00001      -0.02936      -0.01048      -0.00980
     7  C(13)             -0.00003      -0.02872      -0.01025      -0.00958
     8  H(1)               0.00000       0.00583       0.00208       0.00194
     9  H(1)               0.00000      -0.01040      -0.00371      -0.00347
    10  H(1)               0.00001       0.05225       0.01864       0.01743
    11  C(13)             -0.00258      -2.90246      -1.03567      -0.96816
    12  O(17)              0.05379     -32.60998     -11.63605     -10.87752
    13  N(14)              0.06984      22.56582       8.05205       7.52715
    14  H(1)              -0.00123      -5.49262      -1.95990      -1.83214
    15  H(1)              -0.00148      -6.60000      -2.35505      -2.20152
    16  Cu(63)            -0.28437    -337.29934    -120.35679    -112.51095
    17  H(1)              -0.00002      -0.09126      -0.03256      -0.03044
    18  H(1)               0.00000      -0.00569      -0.00203      -0.00190
    19  H(1)               0.00000       0.01271       0.00454       0.00424
    20  C(13)              0.00005       0.05578       0.01990       0.01860
    21  C(13)             -0.00012      -0.13055      -0.04658      -0.04355
    22  H(1)              -0.00001      -0.03418      -0.01220      -0.01140
    23  C(13)              0.00015       0.16898       0.06030       0.05637
    24  H(1)               0.00003       0.14014       0.05001       0.04675
    25  O(17)              0.00023      -0.13953      -0.04979      -0.04654
    26  C(13)             -0.00223      -2.50681      -0.89449      -0.83618
    27  H(1)               0.00001       0.04608       0.01644       0.01537
    28  N(14)              0.07010      22.64827       8.08146       7.55465
    29  C(13)             -0.00241      -2.71038      -0.96713      -0.90409
    30  O(17)              0.05154     -31.24545     -11.14915     -10.42236
    31  H(1)              -0.00001      -0.04220      -0.01506      -0.01408
    32  H(1)               0.00003       0.14211       0.05071       0.04740
    33  Cl(35)            -0.00308      -1.35265      -0.48266      -0.45119
    34  H(1)               0.00016       0.71853       0.25639       0.23968
    35  H(1)               0.00000      -0.01255      -0.00448      -0.00419
    36  O(17)             -0.00013       0.08080       0.02883       0.02695
    37  H(1)               0.00001       0.03767       0.01344       0.01256
    38  H(1)               0.00085       3.81473       1.36119       1.27246
    39  H(1)              -0.00142      -6.36860      -2.27248      -2.12434
    40  H(1)              -0.00124      -5.52673      -1.97207      -1.84352
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006205     -0.003608     -0.002598
     2   Atom        0.005421     -0.002676     -0.002745
     3   Atom        0.001822     -0.000559     -0.001263
     4   Atom        0.000810      0.000057     -0.000867
     5   Atom        0.001072     -0.000466     -0.000606
     6   Atom        0.001330     -0.000661     -0.000669
     7   Atom        0.003266     -0.001593     -0.001673
     8   Atom        0.003836     -0.001895     -0.001941
     9   Atom        0.002929     -0.001432     -0.001496
    10   Atom        0.001722     -0.000900     -0.000822
    11   Atom        0.006006     -0.007554      0.001547
    12   Atom        0.002344     -0.082323      0.079980
    13   Atom        0.056105     -0.028750     -0.027354
    14   Atom       -0.004364      0.006415     -0.002051
    15   Atom        0.003462     -0.007468      0.004007
    16   Atom        1.732337     -2.939535      1.207199
    17   Atom        0.000972      0.002432     -0.003404
    18   Atom        0.001355     -0.000692     -0.000663
    19   Atom        0.001525     -0.000672     -0.000854
    20   Atom        0.001489     -0.000420     -0.001069
    21   Atom        0.002826     -0.000422     -0.002404
    22   Atom        0.001202     -0.000462     -0.000740
    23   Atom        0.001295      0.000020     -0.001315
    24   Atom        0.000310      0.000219     -0.000530
    25   Atom        0.013920     -0.008732     -0.005188
    26   Atom        0.010828     -0.006693     -0.004135
    27   Atom        0.000709      0.000014     -0.000723
    28   Atom        0.074479     -0.079954      0.005475
    29   Atom        0.012198     -0.012951      0.000753
    30   Atom        0.041737     -0.066060      0.024323
    31   Atom        0.001810     -0.001628     -0.000182
    32   Atom        0.000394      0.000423     -0.000817
    33   Atom       -0.002854      0.007201     -0.004347
    34   Atom        0.002374     -0.001505     -0.000869
    35   Atom        0.000591      0.002358     -0.002949
    36   Atom        0.009868     -0.006026     -0.003843
    37   Atom        0.000614     -0.002171      0.001557
    38   Atom        0.005211     -0.003219     -0.001993
    39   Atom       -0.000981     -0.004688      0.005669
    40   Atom       -0.002328     -0.000631      0.002959
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.007122     -0.003603      0.000228
     2   Atom        0.000987      0.000102      0.000511
     3   Atom        0.001525     -0.000275     -0.000136
     4   Atom        0.001215     -0.000061     -0.000044
     5   Atom        0.000576      0.000152      0.000035
     6   Atom        0.000814     -0.000507     -0.000151
     7   Atom       -0.000483      0.000727     -0.000026
     8   Atom       -0.001808      0.001964     -0.000484
     9   Atom       -0.000679     -0.000353      0.000103
    10   Atom       -0.000262      0.000595     -0.000049
    11   Atom        0.010951     -0.005042      0.002239
    12   Atom        0.012320     -0.126115     -0.030300
    13   Atom        0.087693      0.089388      0.056121
    14   Atom        0.004017      0.003619      0.015087
    15   Atom        0.001095      0.016975     -0.002316
    16   Atom        1.400330     -0.631555      2.126236
    17   Atom       -0.005268      0.000544     -0.000803
    18   Atom       -0.001380      0.001359     -0.000681
    19   Atom       -0.000808      0.000387     -0.000125
    20   Atom       -0.001526      0.000668     -0.000438
    21   Atom       -0.003887      0.000079     -0.000103
    22   Atom       -0.001094     -0.000804      0.000407
    23   Atom       -0.002154     -0.000879      0.000654
    24   Atom       -0.001974     -0.001570      0.001553
    25   Atom        0.006090     -0.001019      0.002176
    26   Atom       -0.001157      0.001251      0.002154
    27   Atom       -0.001136      0.000370     -0.000276
    28   Atom       -0.019478     -0.118460      0.015094
    29   Atom        0.001322      0.001302      0.004681
    30   Atom        0.043762      0.123074      0.034436
    31   Atom        0.001528      0.002610      0.001356
    32   Atom       -0.001297     -0.000412      0.000397
    33   Atom       -0.003320      0.001901     -0.006264
    34   Atom        0.001617      0.001825      0.000790
    35   Atom        0.005028     -0.000750     -0.001003
    36   Atom        0.011012     -0.005823     -0.000765
    37   Atom        0.000857     -0.003129     -0.000519
    38   Atom        0.000420     -0.001571     -0.000047
    39   Atom        0.003261     -0.013912     -0.009703
    40   Atom       -0.003957     -0.009420      0.013143
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0081    -1.082    -0.386    -0.361 -0.4877  0.7977 -0.3547
     1 C(13)  Bbb    -0.0026    -0.350    -0.125    -0.117  0.0300  0.4214  0.9064
              Bcc     0.0107     1.432     0.511     0.478  0.8725  0.4314 -0.2294
 
              Baa    -0.0033    -0.438    -0.156    -0.146 -0.0737  0.7197 -0.6904
     2 C(13)  Bbb    -0.0023    -0.305    -0.109    -0.102 -0.0973  0.6838  0.7232
              Bcc     0.0055     0.744     0.265     0.248  0.9925  0.1205  0.0197
 
              Baa    -0.0013    -0.175    -0.062    -0.058 -0.4262  0.8960  0.1249
     3 C(13)  Bbb    -0.0013    -0.173    -0.062    -0.058  0.1256 -0.0781  0.9890
              Bcc     0.0026     0.348     0.124     0.116  0.8959  0.4372 -0.0793
 
              Baa    -0.0009    -0.464    -0.165    -0.155  0.0487 -0.0170  0.9987
     4 H(1)   Bbb    -0.0008    -0.448    -0.160    -0.149 -0.5918  0.8050  0.0426
              Bcc     0.0017     0.911     0.325     0.304  0.8046  0.5931 -0.0292
 
              Baa    -0.0007    -0.354    -0.126    -0.118 -0.3239  0.8935  0.3112
     5 H(1)   Bbb    -0.0006    -0.328    -0.117    -0.109  0.0240 -0.3210  0.9468
              Bcc     0.0013     0.681     0.243     0.227  0.9458  0.3141  0.0825
 
              Baa    -0.0010    -0.510    -0.182    -0.170 -0.3618  0.9193 -0.1551
     6 H(1)   Bbb    -0.0008    -0.417    -0.149    -0.139  0.1466  0.2204  0.9643
              Bcc     0.0017     0.926     0.331     0.309  0.9207  0.3261 -0.2145
 
              Baa    -0.0018    -0.240    -0.086    -0.080 -0.1623 -0.2712  0.9487
     7 C(13)  Bbb    -0.0016    -0.218    -0.078    -0.073  0.0525  0.9578  0.2828
              Bcc     0.0034     0.458     0.164     0.153  0.9854 -0.0956  0.1412
 
              Baa    -0.0026    -1.373    -0.490    -0.458 -0.3651 -0.3623  0.8576
     8 H(1)   Bbb    -0.0024    -1.269    -0.453    -0.423  0.1240  0.8940  0.4305
              Bcc     0.0050     2.642     0.943     0.881  0.9227 -0.2635  0.2815
 
              Baa    -0.0016    -0.843    -0.301    -0.281  0.0597  0.7424 -0.6672
     9 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.264  0.1598  0.6527  0.7406
              Bcc     0.0031     1.633     0.583     0.545  0.9853 -0.1508 -0.0797
 
              Baa    -0.0010    -0.511    -0.182    -0.170 -0.2336 -0.2616  0.9365
    10 H(1)   Bbb    -0.0009    -0.492    -0.176    -0.164  0.0327  0.9605  0.2765
              Bcc     0.0019     1.003     0.358     0.335  0.9718 -0.0953  0.2158
 
              Baa    -0.0149    -1.995    -0.712    -0.666 -0.4974  0.8259 -0.2654
    11 C(13)  Bbb     0.0017     0.235     0.084     0.078  0.1289  0.3730  0.9188
              Bcc     0.0131     1.761     0.628     0.587  0.8579  0.4228 -0.2920
 
              Baa    -0.0968     7.008     2.501     2.338  0.6007  0.5979  0.5308
    12 O(17)  Bbb    -0.0801     5.799     2.069     1.934 -0.5431  0.7924 -0.2778
              Bcc     0.1770   -12.807    -4.570    -4.272 -0.5867 -0.1214  0.8006
 
              Baa    -0.0844    -3.253    -1.161    -1.085 -0.3574 -0.3214  0.8769
    13 N(14)  Bbb    -0.0837    -3.230    -1.152    -1.077 -0.5627  0.8235  0.0724
              Bcc     0.1681     6.483     2.313     2.162  0.7454  0.4675  0.4752
 
              Baa    -0.0135    -7.210    -2.573    -2.405 -0.0555 -0.5955  0.8014
    14 H(1)   Bbb    -0.0056    -2.975    -1.062    -0.992  0.9730 -0.2123 -0.0904
              Bcc     0.0191    10.185     3.634     3.397  0.2239  0.7748  0.5913
 
              Baa    -0.0141    -7.532    -2.688    -2.512 -0.6639  0.3413  0.6654
    15 H(1)   Bbb    -0.0066    -3.534    -1.261    -1.179  0.2646  0.9394 -0.2178
              Bcc     0.0207    11.065     3.948     3.691  0.6995 -0.0315  0.7140
 
              Baa    -4.2314  -599.093  -213.771  -199.836 -0.2494  0.8918 -0.3776
    16 Cu(63) Bbb     2.0771   294.072   104.932    98.092  0.5676  0.4505  0.6891
              Bcc     2.1544   305.021   108.839   101.744  0.7846 -0.0425 -0.6186
 
              Baa    -0.0037    -1.967    -0.702    -0.656  0.6158  0.5976  0.5136
    17 H(1)   Bbb    -0.0034    -1.826    -0.652    -0.609 -0.4405 -0.2793  0.8532
              Bcc     0.0071     3.793     1.353     1.265 -0.6533  0.7516 -0.0912
 
              Baa    -0.0014    -0.740    -0.264    -0.247  0.4651  0.8844 -0.0403
    18 H(1)   Bbb    -0.0013    -0.717    -0.256    -0.239 -0.3450  0.2230  0.9117
              Bcc     0.0027     1.457     0.520     0.486  0.8153 -0.4101  0.4088
 
              Baa    -0.0009    -0.500    -0.178    -0.167  0.3202  0.9452 -0.0637
    19 H(1)   Bbb    -0.0009    -0.488    -0.174    -0.163 -0.1209  0.1075  0.9868
              Bcc     0.0019     0.988     0.353     0.330  0.9396 -0.3083  0.1487
 
              Baa    -0.0013    -0.176    -0.063    -0.059  0.2511  0.7362  0.6285
    20 C(13)  Bbb    -0.0012    -0.161    -0.057    -0.054 -0.4591 -0.4810  0.7469
              Bcc     0.0025     0.337     0.120     0.112  0.8522 -0.4761  0.2172
 
              Baa    -0.0030    -0.404    -0.144    -0.135  0.5521  0.8309  0.0690
    21 C(13)  Bbb    -0.0024    -0.322    -0.115    -0.108 -0.0513 -0.0488  0.9975
              Bcc     0.0054     0.727     0.259     0.242  0.8322 -0.5543  0.0157
 
              Baa    -0.0010    -0.552    -0.197    -0.184  0.1693 -0.3352  0.9268
    22 H(1)   Bbb    -0.0010    -0.535    -0.191    -0.178  0.4956  0.8418  0.2139
              Bcc     0.0020     1.087     0.388     0.363  0.8519 -0.4231 -0.3086
 
              Baa    -0.0016    -0.213    -0.076    -0.071  0.6272  0.7035  0.3342
    23 C(13)  Bbb    -0.0016    -0.212    -0.076    -0.071 -0.0273 -0.4089  0.9122
              Bcc     0.0032     0.426     0.152     0.142  0.7784 -0.5812 -0.2373
 
              Baa    -0.0018    -0.936    -0.334    -0.312  0.1620 -0.5049  0.8478
    24 H(1)   Bbb    -0.0017    -0.911    -0.325    -0.304  0.7637  0.6083  0.2164
              Bcc     0.0035     1.847     0.659     0.616  0.6250 -0.6124 -0.4841
 
              Baa    -0.0112     0.810     0.289     0.270 -0.2333  0.9009 -0.3660
    25 O(17)  Bbb    -0.0043     0.309     0.110     0.103 -0.0685  0.3602  0.9303
              Bcc     0.0155    -1.119    -0.399    -0.373  0.9700  0.2421 -0.0224
 
              Baa    -0.0081    -1.081    -0.386    -0.361  0.0859  0.8616 -0.5003
    26 C(13)  Bbb    -0.0029    -0.393    -0.140    -0.131 -0.0360  0.5046  0.8626
              Bcc     0.0110     1.474     0.526     0.492  0.9957 -0.0561  0.0744
 
              Baa    -0.0008    -0.441    -0.157    -0.147  0.5686  0.8118  0.1325
    27 H(1)   Bbb    -0.0008    -0.434    -0.155    -0.145 -0.2330  0.0045  0.9725
              Bcc     0.0016     0.875     0.312     0.292  0.7889 -0.5839  0.1918
 
              Baa    -0.0835    -3.222    -1.150    -1.075  0.5418 -0.3232  0.7759
    28 N(14)  Bbb    -0.0823    -3.174    -1.133    -1.059  0.2704  0.9411  0.2032
              Bcc     0.1658     6.396     2.282     2.133  0.7958 -0.0997 -0.5973
 
              Baa    -0.0144    -1.936    -0.691    -0.646 -0.0332  0.9559 -0.2919
    29 C(13)  Bbb     0.0019     0.260     0.093     0.087 -0.1566  0.2835  0.9461
              Bcc     0.0125     1.676     0.598     0.559  0.9871  0.0771  0.1403
 
              Baa    -0.0919     6.653     2.374     2.219  0.6960 -0.3243 -0.6406
    30 O(17)  Bbb    -0.0775     5.611     2.002     1.872  0.0673  0.9177 -0.3915
              Bcc     0.1695   -12.264    -4.376    -4.091  0.7149  0.2294  0.6605
 
              Baa    -0.0024    -1.303    -0.465    -0.435  0.0258  0.8439 -0.5359
    31 H(1)   Bbb    -0.0019    -0.992    -0.354    -0.331 -0.6354  0.4277  0.6429
              Bcc     0.0043     2.295     0.819     0.766  0.7718  0.3240  0.5472
 
              Baa    -0.0009    -0.504    -0.180    -0.168  0.3173  0.0259  0.9480
    32 H(1)   Bbb    -0.0009    -0.472    -0.169    -0.158  0.6526  0.7194 -0.2381
              Bcc     0.0018     0.976     0.348     0.326 -0.6881  0.6941  0.2113
 
              Baa    -0.0071    -0.374    -0.133    -0.125 -0.1180  0.3744  0.9197
    33 Cl(35) Bbb    -0.0039    -0.202    -0.072    -0.067  0.9570  0.2901  0.0047
              Bcc     0.0110     0.575     0.205     0.192 -0.2651  0.8807 -0.3925
 
              Baa    -0.0021    -1.132    -0.404    -0.378 -0.2389  0.9398 -0.2444
    34 H(1)   Bbb    -0.0017    -0.897    -0.320    -0.299 -0.4460  0.1174  0.8873
              Bcc     0.0038     2.029     0.724     0.677  0.8625  0.3210  0.3911
 
              Baa    -0.0036    -1.942    -0.693    -0.648  0.7491 -0.6497 -0.1298
    35 H(1)   Bbb    -0.0031    -1.655    -0.590    -0.552  0.1818  0.0132  0.9832
              Bcc     0.0067     3.597     1.283     1.200  0.6371  0.7601 -0.1280
 
              Baa    -0.0122     0.882     0.315     0.294 -0.4855  0.8341 -0.2621
    36 O(17)  Bbb    -0.0048     0.346     0.124     0.116  0.1043  0.3529  0.9298
              Bcc     0.0170    -1.229    -0.438    -0.410  0.8680  0.4241 -0.2583
 
              Baa    -0.0025    -1.346    -0.480    -0.449 -0.5064  0.8139 -0.2848
    37 H(1)   Bbb    -0.0019    -0.996    -0.355    -0.332  0.5658  0.5628  0.6026
              Bcc     0.0044     2.341     0.835     0.781 -0.6507 -0.1440  0.7455
 
              Baa    -0.0032    -1.729    -0.617    -0.577 -0.0557  0.9979 -0.0325
    38 H(1)   Bbb    -0.0023    -1.237    -0.441    -0.413  0.2018  0.0431  0.9785
              Bcc     0.0056     2.966     1.058     0.989  0.9779  0.0479 -0.2037
 
              Baa    -0.0139    -7.412    -2.645    -2.473  0.5826  0.4829  0.6538
    39 H(1)   Bbb    -0.0065    -3.474    -1.240    -1.159 -0.6017  0.7970 -0.0524
              Bcc     0.0204    10.887     3.885     3.631 -0.5464 -0.3629  0.7548
 
              Baa    -0.0134    -7.169    -2.558    -2.391  0.3803 -0.6026  0.7016
    40 H(1)   Bbb    -0.0055    -2.929    -1.045    -0.977  0.8239  0.5654  0.0390
              Bcc     0.0189    10.098     3.603     3.368 -0.4202  0.5632  0.7115
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul 22 12:56:05 2021, MaxMem=  4294967296 cpu:        42.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.27195908D+00-4.62810493D+00 6.76784378D-02
 Polarizability= 2.38759723D+02 3.39289103D+00 2.08130506D+02
                 3.20390942D-01 3.40999187D+00 2.04149422D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -15.4781    0.0041    0.0056    0.0075    7.8935   12.3218
 Low frequencies ---   26.4041   29.7399   39.9136
 Diagonal vibrational polarizability:
      307.8930699     146.8000584     301.9802443
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     22.8295                26.4350                38.5931
 Red. masses --      3.5050                 4.6599                 4.6586
 Frc consts  --      0.0011                 0.0019                 0.0041
 IR Inten    --      3.0245                 0.4984                 3.4970
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.06  -0.07    -0.07   0.02   0.00     0.03  -0.06  -0.02
     2   6    -0.05   0.03  -0.01    -0.05   0.12  -0.01     0.05   0.08  -0.01
     3   6     0.02  -0.08  -0.04    -0.12   0.19  -0.04    -0.03   0.16  -0.03
     4   1     0.08  -0.06  -0.13    -0.19   0.17  -0.06    -0.12   0.13  -0.07
     5   1     0.00  -0.09  -0.01    -0.11   0.26  -0.05    -0.02   0.26  -0.02
     6   1     0.03  -0.17  -0.02    -0.11   0.18  -0.04     0.01   0.14  -0.02
     7   6    -0.13   0.01   0.12     0.05   0.15   0.01     0.18   0.12   0.05
     8   1    -0.18   0.09   0.14     0.10   0.11   0.03     0.23   0.07   0.06
     9   1    -0.11  -0.08   0.15     0.06   0.14   0.01     0.23   0.10   0.07
    10   1    -0.16   0.00   0.16     0.06   0.23   0.00     0.18   0.22   0.07
    11   6     0.00  -0.03  -0.02    -0.04  -0.02   0.01     0.07  -0.12   0.00
    12   8     0.02  -0.07   0.01    -0.01  -0.08   0.03     0.04  -0.08   0.00
    13   7    -0.07   0.17  -0.06    -0.03  -0.04   0.02     0.06  -0.09  -0.01
    14   1    -0.14   0.25  -0.22    -0.05  -0.06   0.03     0.11  -0.12   0.07
    15   1    -0.09   0.30   0.07     0.01  -0.02   0.01     0.06  -0.16  -0.08
    16  29     0.01   0.00  -0.01    -0.01  -0.10   0.03     0.00   0.02  -0.03
    17   1     0.03  -0.01   0.12     0.17  -0.01   0.01    -0.11   0.05   0.06
    18   1     0.04   0.11   0.06     0.17   0.12  -0.03    -0.14   0.03   0.07
    19   1     0.02   0.06   0.03     0.12   0.20  -0.06    -0.09  -0.06   0.10
    20   6     0.04   0.06   0.08     0.17   0.14  -0.04    -0.12  -0.01   0.09
    21   6     0.02  -0.03   0.07     0.13   0.06  -0.01    -0.09   0.00   0.06
    22   1     0.01  -0.12   0.08     0.11   0.15  -0.04    -0.05  -0.14   0.10
    23   6     0.01  -0.11   0.11     0.15   0.08  -0.02    -0.08  -0.08   0.09
    24   1     0.01  -0.16   0.11     0.12   0.02   0.00    -0.06  -0.07   0.07
    25   8     0.01   0.08  -0.10    -0.03   0.09  -0.04     0.01   0.06  -0.04
    26   6     0.00  -0.05  -0.02     0.01   0.03  -0.02    -0.01   0.00   0.00
    27   1     0.06   0.07   0.13     0.24   0.16  -0.03    -0.17  -0.02   0.14
    28   7    -0.01  -0.11  -0.01    -0.02  -0.08   0.01     0.01   0.04  -0.03
    29   6     0.01   0.03  -0.06    -0.01   0.02  -0.02     0.00   0.05  -0.03
    30   8     0.01   0.03  -0.05    -0.02  -0.05   0.01     0.00   0.08  -0.05
    31   1     0.01   0.12  -0.12    -0.04   0.08  -0.04     0.01   0.09  -0.06
    32   1     0.02  -0.10   0.18     0.23   0.10  -0.02    -0.15  -0.08   0.14
    33  17     0.04   0.04   0.05     0.00  -0.09  -0.01    -0.10  -0.01   0.01
    34   1    -0.06   0.12  -0.04    -0.06   0.14  -0.02     0.02   0.11  -0.02
    35   1     0.04   0.06  -0.15    -0.15   0.00  -0.02    -0.05  -0.08  -0.06
    36   8     0.01  -0.08  -0.03    -0.07   0.01   0.00     0.12  -0.20   0.03
    37   1     0.03  -0.14   0.00    -0.05  -0.02   0.01     0.12  -0.22   0.03
    38   1    -0.01  -0.07  -0.06    -0.04   0.09  -0.04     0.03  -0.06   0.00
    39   1    -0.01  -0.18  -0.10    -0.08  -0.10  -0.03     0.03   0.06   0.00
    40   1    -0.03  -0.18   0.08     0.01  -0.11   0.06     0.02   0.06  -0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --     46.3945                56.1626                67.1733
 Red. masses --      3.6867                 4.0270                10.9653
 Frc consts  --      0.0047                 0.0075                 0.0292
 IR Inten    --      3.2599                 8.4254                25.0884
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02   0.00    -0.01  -0.01   0.02    -0.03  -0.12   0.02
     2   6    -0.04   0.04   0.06     0.00  -0.03   0.00    -0.02  -0.08   0.03
     3   6    -0.01   0.01   0.07    -0.01   0.01   0.04    -0.07   0.05   0.12
     4   1    -0.01   0.01   0.01    -0.01   0.01   0.11    -0.14   0.03   0.23
     5   1    -0.03   0.03   0.11     0.00  -0.02   0.01    -0.07   0.05   0.11
     6   1     0.04  -0.04   0.09    -0.03   0.08   0.01    -0.06   0.17   0.09
     7   6    -0.05   0.04   0.14     0.01  -0.03  -0.10     0.08  -0.05  -0.07
     8   1    -0.07   0.06   0.13     0.02  -0.06  -0.13     0.09  -0.13  -0.17
     9   1     0.00  -0.01   0.17     0.00   0.03  -0.12     0.15   0.05  -0.10
    10   1    -0.08   0.05   0.20     0.02  -0.06  -0.12     0.06  -0.03  -0.04
    11   6     0.03  -0.02   0.01    -0.01   0.04   0.00    -0.02  -0.09   0.01
    12   8     0.01   0.00  -0.01     0.02  -0.01   0.00    -0.09   0.03  -0.06
    13   7    -0.05   0.06  -0.03     0.00  -0.04   0.01    -0.02  -0.15   0.01
    14   1    -0.08   0.08  -0.08     0.01  -0.07   0.05     0.07  -0.19   0.13
    15   1    -0.07   0.10   0.02     0.01  -0.08  -0.02    -0.04  -0.28  -0.10
    16  29    -0.01   0.01  -0.04     0.01  -0.03  -0.02    -0.08  -0.01  -0.03
    17   1     0.00  -0.05  -0.19    -0.05  -0.03  -0.20    -0.04   0.05   0.03
    18   1    -0.27  -0.15   0.08    -0.36  -0.08   0.08    -0.03   0.12  -0.01
    19   1    -0.10  -0.02   0.27    -0.15  -0.01   0.31    -0.05   0.11  -0.03
    20   6    -0.12  -0.06   0.10    -0.19  -0.04   0.13    -0.04   0.10   0.00
    21   6     0.02   0.00  -0.03    -0.01  -0.01  -0.04    -0.05   0.05   0.00
    22   1     0.26   0.16   0.15     0.28   0.04   0.20    -0.08   0.03  -0.01
    23   6     0.22   0.12  -0.03     0.20   0.05   0.01    -0.06   0.02   0.01
    24   1     0.33   0.20  -0.12     0.35   0.13  -0.11    -0.08  -0.01   0.02
    25   8    -0.05  -0.07   0.09     0.03   0.05  -0.12    -0.09   0.13  -0.07
    26   6     0.00   0.00   0.02     0.00  -0.01  -0.06    -0.07   0.04  -0.02
    27   1    -0.10  -0.06   0.05    -0.18  -0.04   0.13    -0.02   0.11   0.03
    28   7     0.02   0.00  -0.01    -0.01  -0.02  -0.05    -0.07   0.01  -0.02
    29   6    -0.04  -0.03   0.03     0.02   0.01  -0.07    -0.08   0.03  -0.02
    30   8    -0.05  -0.02   0.00     0.03  -0.02  -0.04    -0.08  -0.07   0.03
    31   1    -0.07  -0.09   0.09     0.05   0.06  -0.12    -0.10   0.11  -0.06
    32   1     0.20   0.11  -0.10     0.14   0.03  -0.03    -0.04   0.03   0.04
    33  17     0.03  -0.01  -0.12    -0.03   0.02   0.16     0.42   0.13   0.05
    34   1    -0.08   0.08   0.04     0.01  -0.10   0.02    -0.06  -0.17   0.06
    35   1    -0.01   0.01  -0.05    -0.01   0.00   0.06    -0.06  -0.12   0.04
    36   8     0.08  -0.08   0.04    -0.05   0.12  -0.01     0.07  -0.18   0.06
    37   1     0.10  -0.10   0.04    -0.04   0.13  -0.02     0.06  -0.14   0.04
    38   1     0.00   0.04   0.05     0.00  -0.02  -0.08    -0.08   0.05  -0.03
    39   1     0.03   0.00  -0.01    -0.02  -0.03  -0.07    -0.10   0.03   0.00
    40   1     0.03  -0.01   0.00    -0.01  -0.03  -0.04    -0.04   0.03  -0.04
                      7                      8                      9
                      A                      A                      A
 Frequencies --     81.6984               103.2745               107.8868
 Red. masses --      5.1527                 4.5635                 3.2695
 Frc consts  --      0.0203                 0.0287                 0.0224
 IR Inten    --      7.1256                 2.0134                 5.4970
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.02     0.02   0.01   0.00    -0.02   0.05  -0.05
     2   6     0.04   0.02  -0.04     0.03  -0.03  -0.04    -0.04  -0.02   0.00
     3   6     0.03  -0.08  -0.20    -0.01   0.06   0.03    -0.02   0.07   0.16
     4   1     0.04  -0.08  -0.35     0.00   0.06   0.22     0.01   0.08   0.39
     5   1     0.04  -0.01  -0.21     0.03  -0.04  -0.05    -0.01  -0.08   0.12
     6   1     0.00  -0.24  -0.16    -0.08   0.23  -0.03    -0.06   0.27   0.10
     7   6     0.00   0.01   0.09     0.05  -0.03  -0.20    -0.06  -0.02  -0.17
     8   1     0.03   0.08   0.22     0.06  -0.09  -0.27    -0.11  -0.07  -0.32
     9   1    -0.09  -0.11   0.11     0.06   0.09  -0.24     0.03   0.11  -0.20
    10   1     0.04   0.05   0.02     0.05  -0.08  -0.21    -0.10  -0.11  -0.11
    11   6    -0.04  -0.01   0.03    -0.03  -0.04   0.03     0.02  -0.03  -0.02
    12   8    -0.04  -0.03   0.08    -0.08   0.04   0.06     0.07  -0.12   0.02
    13   7     0.05   0.00   0.07     0.01   0.08   0.04    -0.05   0.13  -0.05
    14   1     0.07   0.00   0.08     0.04   0.12   0.01    -0.12   0.19  -0.19
    15   1     0.08   0.01   0.06     0.01   0.10   0.05    -0.05   0.26   0.07
    16  29     0.00  -0.01   0.12    -0.03   0.09   0.08     0.03  -0.04   0.03
    17   1    -0.12   0.04  -0.13     0.07  -0.10  -0.04    -0.07   0.07  -0.01
    18   1    -0.25  -0.05  -0.01     0.02  -0.07  -0.01    -0.06   0.01   0.00
    19   1    -0.14  -0.08   0.10     0.02   0.04   0.01    -0.04  -0.06   0.01
    20   6    -0.18  -0.05   0.01     0.05  -0.02  -0.02    -0.07  -0.01   0.01
    21   6    -0.09   0.02  -0.06     0.05  -0.05  -0.02    -0.05   0.03   0.00
    22   1     0.02   0.00   0.04     0.10   0.05   0.01    -0.06  -0.02   0.00
    23   6    -0.03   0.04  -0.05     0.11   0.00  -0.03    -0.08   0.02   0.00
    24   1     0.03   0.13  -0.10     0.13   0.01  -0.05    -0.07   0.05   0.00
    25   8     0.09   0.09  -0.15     0.06  -0.09  -0.06     0.02   0.07   0.00
    26   6    -0.03   0.03  -0.05    -0.04  -0.07  -0.02     0.02   0.05   0.01
    27   1    -0.23  -0.06   0.02     0.11  -0.01  -0.05    -0.12  -0.03   0.02
    28   7    -0.06   0.07   0.01    -0.09  -0.15   0.04     0.03   0.10   0.00
    29   6     0.05   0.05  -0.05     0.02  -0.03  -0.03     0.02   0.03   0.02
    30   8     0.07   0.01   0.04     0.04   0.07  -0.02     0.02  -0.03   0.04
    31   1     0.14   0.10  -0.13     0.10  -0.04  -0.08     0.02   0.04   0.01
    32   1    -0.11   0.02  -0.08     0.15   0.00  -0.06    -0.12   0.01   0.00
    33  17     0.08  -0.06  -0.11    -0.03   0.03  -0.04     0.00  -0.05  -0.04
    34   1     0.11   0.13  -0.07     0.05  -0.15   0.00    -0.09  -0.15   0.04
    35   1    -0.01  -0.01   0.02     0.05   0.01  -0.04     0.04   0.05  -0.11
    36   8    -0.09  -0.01  -0.01     0.01  -0.18   0.03     0.01  -0.03  -0.02
    37   1    -0.13  -0.02   0.01    -0.02  -0.21   0.05     0.06  -0.10   0.00
    38   1    -0.03   0.00  -0.08    -0.09  -0.04  -0.08     0.05   0.02   0.02
    39   1    -0.11   0.13   0.08    -0.09  -0.26  -0.11     0.01   0.17   0.09
    40   1    -0.06   0.12  -0.05    -0.16  -0.26   0.20     0.05   0.16  -0.08
                     10                     11                     12
                      A                      A                      A
 Frequencies --    136.1993               164.6990               178.9980
 Red. masses --     13.4290                 7.0983                 8.8058
 Frc consts  --      0.1468                 0.1134                 0.1662
 IR Inten    --      2.9940                 0.2046                 7.7881
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03  -0.06    -0.12  -0.05  -0.03     0.08   0.10   0.01
     2   6     0.00   0.03  -0.01    -0.15  -0.01   0.00     0.10   0.05  -0.03
     3   6     0.04   0.01   0.03    -0.16   0.01   0.03     0.14  -0.01  -0.05
     4   1     0.04   0.01  -0.03    -0.21   0.00   0.00     0.20   0.01  -0.06
     5   1     0.00   0.03   0.10    -0.18   0.07   0.08     0.14  -0.05  -0.04
     6   1     0.11  -0.02   0.05    -0.10   0.00   0.05     0.13  -0.03  -0.04
     7   6    -0.02   0.03   0.03    -0.16  -0.01   0.03     0.04   0.03  -0.07
     8   1    -0.05   0.04   0.01    -0.18  -0.01   0.00     0.04   0.05  -0.04
     9   1     0.03   0.01   0.05    -0.12  -0.02   0.04    -0.02   0.04  -0.08
    10   1    -0.05   0.03   0.09    -0.19  -0.02   0.07     0.07  -0.01  -0.12
    11   6     0.00   0.11  -0.10    -0.10   0.00  -0.07     0.04   0.12   0.01
    12   8    -0.19   0.41  -0.22    -0.18   0.14  -0.15    -0.06   0.28  -0.03
    13   7     0.01   0.02  -0.08    -0.08  -0.11  -0.02     0.05   0.13  -0.01
    14   1    -0.06   0.03  -0.13    -0.10  -0.14   0.00    -0.07   0.17  -0.15
    15   1     0.03   0.09  -0.02    -0.03  -0.10  -0.04     0.07   0.28   0.12
    16  29     0.03   0.00   0.02     0.01  -0.02  -0.01     0.04  -0.17   0.04
    17   1     0.00  -0.01   0.01     0.02   0.05   0.01    -0.06  -0.03  -0.04
    18   1    -0.02   0.07   0.01     0.08  -0.06   0.02    -0.07  -0.04  -0.03
    19   1    -0.01   0.02   0.01     0.08  -0.14   0.01    -0.06  -0.07  -0.02
    20   6    -0.01   0.03   0.03     0.04  -0.07   0.01    -0.07  -0.04  -0.03
    21   6     0.00  -0.02   0.01     0.04   0.02   0.02    -0.07   0.00  -0.02
    22   1     0.02  -0.07   0.03     0.06  -0.04   0.04    -0.13   0.17  -0.10
    23   6     0.00  -0.04   0.02     0.01   0.02   0.01    -0.07   0.08  -0.07
    24   1     0.01  -0.04   0.02     0.04   0.11  -0.01    -0.12   0.04  -0.03
    25   8     0.03   0.22  -0.17     0.22  -0.05   0.03    -0.14  -0.01   0.06
    26   6     0.01  -0.02   0.00     0.10   0.04   0.03    -0.08   0.00   0.01
    27   1    -0.01   0.03   0.08    -0.04  -0.09  -0.01    -0.11  -0.05  -0.04
    28   7    -0.02   0.01   0.04     0.08   0.09   0.06    -0.06  -0.08  -0.01
    29   6     0.04  -0.11   0.06     0.16   0.09   0.01    -0.12   0.07  -0.03
    30   8     0.06  -0.50   0.30     0.17   0.26  -0.05    -0.13   0.24  -0.15
    31   1     0.07   0.11  -0.10     0.27   0.00   0.01    -0.19   0.07   0.01
    32   1    -0.02  -0.05   0.05    -0.07   0.00  -0.03     0.03   0.09  -0.11
    33  17    -0.12  -0.03   0.00     0.02  -0.05   0.05     0.02  -0.08   0.07
    34   1    -0.04   0.05  -0.02    -0.19  -0.01  -0.01     0.14   0.04  -0.03
    35   1     0.03   0.04  -0.04    -0.17  -0.05  -0.01     0.13   0.11   0.01
    36   8     0.20  -0.15   0.01     0.00  -0.12   0.00     0.16  -0.06   0.06
    37   1     0.16  -0.05  -0.03     0.00  -0.07  -0.02     0.15  -0.04   0.06
    38   1    -0.01  -0.01  -0.01     0.11  -0.01   0.00    -0.08   0.01   0.01
    39   1     0.00  -0.01   0.01     0.06   0.16   0.15    -0.13  -0.06   0.01
    40   1    -0.07   0.00   0.07     0.10   0.16  -0.03     0.00  -0.08  -0.02
                     13                     14                     15
                      A                      A                      A
 Frequencies --    193.1510               201.3185               213.1037
 Red. masses --      3.6237                 2.8798                 3.2381
 Frc consts  --      0.0797                 0.0688                 0.0866
 IR Inten    --      1.9481                 1.4360                 3.5840
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.06  -0.10     0.03  -0.01  -0.04    -0.03   0.02  -0.01
     2   6     0.02  -0.02   0.02     0.02   0.00   0.01    -0.03   0.02  -0.04
     3   6     0.06   0.01   0.14     0.04   0.01   0.05    -0.02  -0.01  -0.06
     4   1     0.06   0.02   0.19     0.05   0.01   0.09    -0.12  -0.04  -0.35
     5   1     0.03  -0.03   0.18     0.03  -0.03   0.06    -0.10   0.21   0.12
     6   1     0.11   0.08   0.13     0.04   0.04   0.04     0.19  -0.22   0.04
     7   6     0.10   0.01   0.13     0.04   0.01   0.04    -0.09   0.00  -0.09
     8   1     0.04  -0.04  -0.04     0.01  -0.01  -0.03    -0.05   0.03   0.02
     9   1     0.35   0.01   0.17     0.15   0.01   0.06    -0.25  -0.01  -0.11
    10   1    -0.01   0.07   0.34    -0.01   0.03   0.14    -0.02  -0.04  -0.22
    11   6     0.02  -0.03  -0.11     0.00   0.00  -0.04     0.08   0.01  -0.02
    12   8     0.01  -0.03  -0.08    -0.02   0.03  -0.03     0.14  -0.06  -0.06
    13   7     0.03  -0.03  -0.10     0.02   0.01  -0.03    -0.02  -0.06  -0.04
    14   1     0.04  -0.01  -0.13     0.01   0.02  -0.06    -0.04  -0.10   0.01
    15   1     0.03   0.00  -0.07     0.02   0.04  -0.01     0.00  -0.09  -0.07
    16  29    -0.01   0.00   0.03     0.00  -0.03   0.03    -0.01   0.01  -0.01
    17   1     0.00  -0.07   0.00    -0.02   0.07   0.03    -0.02  -0.02   0.03
    18   1     0.04  -0.06  -0.01    -0.18  -0.03   0.05    -0.07  -0.06   0.04
    19   1     0.02  -0.14  -0.04    -0.17   0.50   0.17    -0.08   0.16   0.07
    20   6     0.00  -0.08  -0.01    -0.03   0.21   0.03    -0.02   0.05   0.02
    21   6    -0.02  -0.03   0.01    -0.03   0.07   0.00    -0.04   0.01   0.03
    22   1    -0.09   0.21  -0.08     0.08  -0.20   0.13    -0.12   0.20  -0.06
    23   6    -0.02   0.08  -0.05    -0.01  -0.04   0.07    -0.04   0.08   0.00
    24   1    -0.08   0.05   0.00     0.07   0.03   0.00    -0.10   0.00   0.05
    25   8     0.02   0.05  -0.04     0.05  -0.20   0.01     0.07  -0.05  -0.03
    26   6    -0.06  -0.03   0.07    -0.05   0.05  -0.08    -0.08   0.00   0.03
    27   1    -0.06  -0.10  -0.01     0.26   0.27  -0.10     0.09   0.07  -0.06
    28   7    -0.08  -0.09   0.09    -0.07   0.05  -0.04    -0.11  -0.06   0.06
    29   6    -0.02   0.03   0.04     0.01  -0.02  -0.04    -0.01   0.00   0.04
    30   8     0.00   0.09   0.06     0.03  -0.01   0.00     0.03   0.04   0.10
    31   1     0.07   0.12  -0.06     0.10  -0.29   0.08     0.16  -0.05  -0.01
    32   1     0.11   0.09  -0.12    -0.19  -0.06   0.13     0.10   0.10  -0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.03   0.01
    34   1    -0.11   0.00   0.00    -0.03   0.00   0.00     0.00   0.01  -0.03
    35   1     0.07  -0.06  -0.11     0.04  -0.01  -0.04    -0.08   0.02   0.02
    36   8    -0.06   0.07  -0.17    -0.02   0.01  -0.06     0.16   0.06   0.07
    37   1    -0.11   0.12  -0.18    -0.05   0.03  -0.06     0.28   0.04   0.05
    38   1    -0.09  -0.02   0.03    -0.05   0.04  -0.10    -0.12   0.00  -0.01
    39   1    -0.07  -0.17  -0.02    -0.11   0.07  -0.01    -0.10  -0.14  -0.04
    40   1    -0.11  -0.16   0.20    -0.06   0.07  -0.07    -0.15  -0.13   0.17
                     16                     17                     18
                      A                      A                      A
 Frequencies --    215.9450               227.5278               243.4532
 Red. masses --     20.4595                 1.1086                 1.2071
 Frc consts  --      0.5621                 0.0338                 0.0422
 IR Inten    --     85.0275                 0.3203                 3.0283
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.06  -0.01     0.00   0.00   0.00     0.01  -0.02  -0.01
     2   6     0.04   0.03   0.01     0.00   0.00   0.00     0.00  -0.03   0.00
     3   6     0.08   0.00   0.03     0.00   0.00   0.00     0.01   0.01   0.06
     4   1     0.23   0.04   0.27     0.02   0.01   0.05    -0.21  -0.06  -0.38
     5   1     0.14  -0.24  -0.11     0.01  -0.04  -0.03    -0.15   0.39   0.39
     6   1    -0.10   0.16  -0.05    -0.04   0.03  -0.02     0.40  -0.29   0.22
     7   6     0.00   0.03   0.03     0.00   0.00   0.01     0.05  -0.01  -0.03
     8   1    -0.07   0.03  -0.09    -0.01   0.00   0.00     0.15  -0.02   0.13
     9   1     0.14   0.05   0.04     0.02   0.00   0.01    -0.12  -0.04  -0.05
    10   1    -0.08  -0.01   0.15    -0.01   0.00   0.02     0.16   0.04  -0.19
    11   6    -0.01   0.04   0.01    -0.01   0.00   0.00    -0.02  -0.01  -0.01
    12   8    -0.05   0.06   0.08    -0.01   0.01   0.01    -0.03   0.00   0.00
    13   7     0.02   0.08  -0.01     0.00   0.00   0.01    -0.01   0.04  -0.01
    14   1     0.06   0.08   0.02     0.00   0.00   0.01    -0.02   0.07  -0.06
    15   1     0.00   0.04  -0.03     0.00   0.00   0.01    -0.03   0.07   0.04
    16  29    -0.04   0.25  -0.10     0.01   0.00   0.00     0.00   0.01   0.01
    17   1    -0.03   0.06  -0.01     0.00  -0.01  -0.01     0.00   0.01  -0.01
    18   1    -0.05   0.04  -0.01    -0.03   0.13   0.00     0.02   0.05  -0.01
    19   1    -0.04   0.09   0.01     0.01  -0.06   0.01     0.02  -0.06  -0.03
    20   6    -0.03   0.06  -0.01    -0.03   0.03   0.03     0.00   0.00   0.00
    21   6    -0.02   0.04  -0.02    -0.01   0.00   0.00     0.01   0.00  -0.01
    22   1    -0.03   0.01  -0.02    -0.27   0.39  -0.29     0.00  -0.01  -0.01
    23   6    -0.03   0.01  -0.01     0.01   0.01   0.00     0.01  -0.02   0.00
    24   1    -0.03  -0.01   0.00    -0.22  -0.46   0.16     0.01  -0.05   0.01
    25   8    -0.05  -0.02   0.02     0.02  -0.04  -0.01    -0.01   0.00   0.01
    26   6    -0.01   0.03  -0.04     0.00   0.00  -0.01     0.01   0.00  -0.01
    27   1     0.00   0.07  -0.01    -0.11   0.01   0.13    -0.05  -0.01   0.04
    28   7     0.02   0.00  -0.07     0.01   0.02  -0.02     0.02   0.01  -0.01
    29   6    -0.04   0.00  -0.02     0.01  -0.01  -0.01     0.00   0.00  -0.01
    30   8    -0.04  -0.02  -0.01     0.01  -0.01   0.00     0.00  -0.01  -0.02
    31   1    -0.08  -0.06   0.03     0.03  -0.05   0.00    -0.03  -0.01   0.01
    32   1    -0.02   0.02   0.02     0.54   0.12   0.13     0.03  -0.01   0.03
    33  17     0.15  -0.59   0.20     0.00   0.00   0.00     0.00  -0.01   0.00
    34   1     0.03   0.04   0.01     0.00   0.00   0.00    -0.03  -0.05   0.01
    35   1     0.06   0.06  -0.02     0.00   0.00   0.00     0.04  -0.01  -0.03
    36   8    -0.07  -0.03  -0.05    -0.01  -0.01   0.00    -0.03   0.00  -0.01
    37   1    -0.14  -0.06  -0.02    -0.02  -0.01   0.00    -0.04   0.02  -0.02
    38   1     0.00   0.04   0.00     0.01  -0.01  -0.01     0.02   0.00   0.00
    39   1     0.06  -0.08  -0.17     0.01   0.05   0.01     0.01   0.03   0.01
    40   1    -0.01  -0.07   0.03     0.02   0.05  -0.06     0.02   0.03  -0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --    259.5074               263.1602               270.0350
 Red. masses --      1.3903                 1.4016                 1.8527
 Frc consts  --      0.0552                 0.0572                 0.0796
 IR Inten    --      2.8019                11.4268                 8.3669
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03   0.02    -0.01   0.01   0.00     0.00  -0.02   0.03
     2   6     0.01  -0.05   0.02    -0.02   0.02  -0.01     0.02  -0.05   0.00
     3   6    -0.07   0.01  -0.01     0.01   0.00   0.02    -0.05  -0.03  -0.08
     4   1    -0.07   0.01   0.16    -0.02  -0.01  -0.09    -0.12  -0.05  -0.21
     5   1     0.01  -0.05  -0.14    -0.04   0.08   0.11    -0.04   0.10  -0.07
     6   1    -0.20   0.14  -0.07     0.11  -0.08   0.06    -0.02  -0.14  -0.04
     7   6     0.06  -0.03   0.03    -0.05   0.01  -0.01     0.13  -0.03  -0.01
     8   1     0.27   0.01   0.42    -0.13   0.00  -0.16     0.00  -0.15  -0.38
     9   1    -0.32  -0.17   0.02     0.08   0.06  -0.01     0.57   0.12   0.01
    10   1     0.29   0.08  -0.32    -0.14  -0.05   0.12    -0.08   0.00   0.35
    11   6     0.00  -0.01   0.01    -0.02   0.00   0.00    -0.01   0.00   0.04
    12   8    -0.02   0.01  -0.01    -0.02  -0.01   0.01     0.00   0.01   0.01
    13   7    -0.04   0.05   0.00     0.03  -0.03   0.02    -0.07   0.09   0.01
    14   1    -0.09   0.10  -0.11     0.06  -0.06   0.08    -0.13   0.15  -0.13
    15   1    -0.08   0.13   0.10     0.06  -0.08  -0.04    -0.13   0.18   0.12
    16  29     0.03   0.00  -0.03     0.04   0.01   0.01    -0.03  -0.01  -0.03
    17   1    -0.01  -0.02   0.01     0.00  -0.08  -0.02     0.00  -0.01   0.01
    18   1    -0.11  -0.20   0.04    -0.22  -0.41   0.06    -0.04  -0.13   0.03
    19   1    -0.10   0.21   0.13    -0.19   0.41   0.24    -0.04   0.09   0.07
    20   6    -0.01   0.01   0.01    -0.01   0.00   0.00     0.01  -0.01   0.01
    21   6    -0.01  -0.01   0.01    -0.01  -0.06  -0.01     0.00  -0.01   0.01
    22   1    -0.06   0.06  -0.04    -0.08   0.06  -0.11    -0.03   0.04  -0.02
    23   6    -0.04   0.03  -0.02    -0.02  -0.02  -0.04    -0.01   0.02   0.00
    24   1    -0.07   0.03   0.01    -0.08  -0.10   0.01    -0.03   0.01   0.02
    25   8     0.02   0.01  -0.01    -0.04   0.05   0.00     0.04   0.01  -0.01
    26   6    -0.01  -0.01   0.02     0.01  -0.05   0.02     0.01   0.00   0.02
    27   1     0.18   0.04  -0.14     0.39   0.07  -0.28     0.11   0.01  -0.08
    28   7     0.00  -0.02   0.01     0.03   0.01   0.00     0.01   0.02   0.02
    29   6     0.00   0.00   0.02    -0.01  -0.01   0.01     0.02   0.00   0.02
    30   8     0.01   0.01   0.02    -0.02   0.01  -0.02     0.03   0.00   0.02
    31   1     0.03   0.03  -0.01    -0.07   0.10  -0.04     0.06   0.02  -0.01
    32   1     0.00   0.03  -0.05     0.09   0.00  -0.04     0.02   0.02  -0.02
    33  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    34   1     0.02  -0.05   0.03    -0.03   0.02  -0.01     0.04  -0.05   0.00
    35   1     0.07  -0.03   0.00    -0.05   0.01   0.00     0.08  -0.01   0.01
    36   8    -0.02   0.00   0.00    -0.02  -0.02  -0.01     0.01   0.04   0.06
    37   1    -0.04   0.02  -0.01    -0.03  -0.03   0.00     0.03   0.06   0.05
    38   1     0.00  -0.02   0.02     0.03  -0.07   0.05     0.02  -0.02   0.02
    39   1     0.01  -0.04  -0.02     0.06   0.03   0.03     0.02   0.04   0.05
    40   1    -0.01  -0.04   0.04     0.03   0.03  -0.04     0.02   0.04  -0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --    275.0282               294.3602               334.4949
 Red. masses --      3.4513                 4.6614                 2.9391
 Frc consts  --      0.1538                 0.2380                 0.1938
 IR Inten    --     43.7008                10.7581                16.5644
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.05   0.02    -0.01  -0.07  -0.04     0.00  -0.01  -0.02
     2   6    -0.04  -0.05   0.01    -0.04  -0.08  -0.01     0.00   0.00  -0.01
     3   6    -0.13   0.01  -0.04    -0.15   0.01  -0.06     0.00   0.00   0.00
     4   1    -0.26  -0.03  -0.13    -0.22  -0.01   0.08     0.02   0.00   0.02
     5   1    -0.12   0.17  -0.03    -0.07   0.02  -0.20     0.01  -0.03  -0.01
     6   1    -0.09  -0.05  -0.01    -0.28   0.13  -0.11    -0.01   0.01  -0.01
     7   6     0.00  -0.05   0.01     0.03  -0.07   0.05     0.00   0.00   0.00
     8   1    -0.10  -0.10  -0.22     0.07  -0.07   0.10     0.01   0.00   0.02
     9   1     0.26   0.03   0.03     0.04  -0.12   0.07    -0.01  -0.01   0.01
    10   1    -0.14  -0.06   0.25     0.05   0.02   0.05     0.01   0.02  -0.01
    11   6    -0.02  -0.02   0.00     0.06  -0.01  -0.08     0.01   0.00  -0.02
    12   8    -0.03  -0.01  -0.03     0.07   0.00  -0.14     0.01   0.00  -0.02
    13   7    -0.01  -0.02   0.04    -0.04   0.00  -0.06     0.00  -0.01  -0.02
    14   1    -0.06   0.00  -0.02    -0.04   0.05  -0.12     0.02  -0.02   0.01
    15   1     0.00   0.04   0.09    -0.06   0.06   0.01    -0.01  -0.04  -0.04
    16  29     0.15   0.03   0.01    -0.01   0.05   0.12    -0.05   0.00   0.03
    17   1    -0.03   0.07   0.00     0.02  -0.09  -0.09     0.02   0.21  -0.03
    18   1     0.03   0.24  -0.04    -0.01   0.03  -0.07    -0.23  -0.24   0.06
    19   1     0.04  -0.17  -0.09    -0.02   0.03  -0.07    -0.01   0.01   0.33
    20   6    -0.05   0.04   0.00     0.01   0.00  -0.05    -0.04  -0.05   0.06
    21   6    -0.03   0.06   0.00     0.02  -0.07  -0.07     0.08   0.11  -0.03
    22   1    -0.02  -0.01   0.02     0.10  -0.14  -0.02    -0.14  -0.05  -0.25
    23   6    -0.06   0.05  -0.01     0.11  -0.16  -0.01    -0.09   0.00  -0.04
    24   1    -0.03   0.13  -0.02     0.13  -0.30  -0.04    -0.23  -0.06   0.07
    25   8    -0.06  -0.04   0.03    -0.10   0.05   0.04     0.00   0.05   0.12
    26   6    -0.03   0.05  -0.04     0.01  -0.05  -0.03     0.12   0.11  -0.08
    27   1    -0.25   0.00   0.15     0.05   0.02   0.00    -0.04  -0.06  -0.08
    28   7    -0.04  -0.09  -0.04     0.01   0.08  -0.01     0.04  -0.12   0.00
    29   6    -0.04   0.01  -0.02    -0.03  -0.02  -0.02     0.09   0.05  -0.05
    30   8    -0.04  -0.02   0.01    -0.05   0.04  -0.08     0.05  -0.08  -0.09
    31   1    -0.08  -0.09   0.06    -0.21   0.10  -0.02    -0.15  -0.09   0.16
    32   1    -0.14   0.04  -0.03     0.17  -0.13   0.13    -0.10   0.01   0.02
    33  17     0.00   0.01   0.00     0.01  -0.03   0.01     0.00   0.01   0.00
    34   1    -0.04  -0.05   0.01    -0.04  -0.06  -0.02    -0.01   0.00  -0.01
    35   1    -0.01  -0.05   0.02     0.04  -0.06  -0.04    -0.01  -0.01  -0.01
    36   8    -0.02   0.00   0.01     0.14   0.10   0.01     0.03   0.02   0.00
    37   1    -0.02   0.03   0.00     0.24   0.17  -0.05     0.06   0.03  -0.01
    38   1    -0.06   0.07  -0.06     0.03  -0.04   0.01     0.06   0.13  -0.16
    39   1    -0.05  -0.26  -0.26     0.02   0.19   0.13    -0.05  -0.30  -0.24
    40   1    -0.10  -0.26   0.19    -0.01   0.19  -0.15     0.02  -0.30   0.25
                     25                     26                     27
                      A                      A                      A
 Frequencies --    361.5922               367.7227               398.7358
 Red. masses --      3.3317                 3.3037                 2.2852
 Frc consts  --      0.2567                 0.2632                 0.2141
 IR Inten    --      4.2600                12.5344                 1.4347
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.00   0.00     0.11   0.02   0.04     0.00   0.00  -0.01
     2   6     0.03  -0.04   0.02     0.07  -0.04   0.05     0.00   0.00  -0.01
     3   6    -0.10   0.08  -0.02    -0.11   0.10  -0.03     0.00   0.00   0.00
     4   1    -0.30   0.02  -0.04    -0.39   0.03  -0.11     0.00   0.00   0.01
     5   1    -0.06   0.28  -0.05    -0.06   0.41  -0.07     0.00  -0.01   0.00
     6   1    -0.08   0.09  -0.02    -0.09   0.08  -0.02     0.00   0.00   0.00
     7   6    -0.07  -0.08   0.03    -0.09  -0.09   0.03     0.00   0.00   0.00
     8   1    -0.16   0.01   0.00    -0.24   0.02  -0.05     0.01   0.00   0.01
     9   1    -0.06  -0.11   0.05    -0.09  -0.10   0.03     0.00  -0.01   0.00
    10   1    -0.11  -0.18   0.09    -0.16  -0.28   0.10     0.00   0.01   0.00
    11   6     0.06   0.02  -0.01     0.09   0.05   0.02     0.00   0.00   0.00
    12   8     0.04   0.05   0.04     0.05   0.07   0.12     0.00   0.00  -0.01
    13   7     0.05   0.01  -0.01     0.06   0.01  -0.02     0.00   0.00   0.00
    14   1     0.11   0.01   0.02     0.05   0.01  -0.02     0.02   0.00   0.01
    15   1     0.04  -0.02  -0.04     0.03   0.01  -0.01     0.00  -0.02  -0.02
    16  29    -0.03   0.00   0.03    -0.02  -0.02  -0.04    -0.01   0.00   0.01
    17   1     0.01   0.02   0.17     0.00  -0.01  -0.10     0.00  -0.14   0.00
    18   1     0.17  -0.21   0.14    -0.11   0.13  -0.09    -0.10   0.49  -0.06
    19   1     0.08  -0.06   0.07    -0.05   0.04  -0.03    -0.05   0.12  -0.07
    20   6     0.09  -0.08   0.07    -0.06   0.05  -0.04    -0.05   0.16   0.06
    21   6     0.00   0.02   0.14     0.00   0.00  -0.09    -0.02  -0.10   0.00
    22   1    -0.08   0.23   0.11     0.05  -0.15  -0.07    -0.05   0.08  -0.05
    23   6    -0.07   0.17   0.07     0.03  -0.10  -0.05    -0.07   0.07  -0.11
    24   1    -0.09   0.31   0.10     0.04  -0.18  -0.06    -0.09   0.31  -0.07
    25   8    -0.02  -0.07  -0.12     0.03   0.05   0.07     0.01   0.01   0.04
    26   6     0.01  -0.01  -0.01    -0.01   0.01   0.01     0.04  -0.12   0.04
    27   1     0.09  -0.09  -0.09    -0.06   0.06   0.06    -0.03   0.19   0.44
    28   7     0.07   0.02  -0.07    -0.04  -0.02   0.06     0.06  -0.03   0.04
    29   6    -0.04  -0.02  -0.09     0.03   0.01   0.06     0.06  -0.07   0.00
    30   8    -0.04  -0.06  -0.08     0.03   0.03   0.05     0.04  -0.02  -0.08
    31   1     0.06  -0.12  -0.07    -0.01   0.07   0.05    -0.08   0.13  -0.05
    32   1    -0.06   0.14  -0.13     0.02  -0.08   0.07    -0.15   0.02  -0.36
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04  -0.05   0.02     0.10  -0.06   0.06    -0.01   0.00  -0.01
    35   1     0.09   0.00   0.02     0.14   0.03   0.08     0.00   0.00  -0.01
    36   8     0.03   0.00  -0.07    -0.02  -0.05  -0.12     0.01   0.01   0.00
    37   1    -0.05  -0.01  -0.05    -0.20  -0.09  -0.05     0.02   0.01   0.00
    38   1     0.08  -0.07   0.04    -0.05   0.05  -0.03     0.08  -0.18   0.05
    39   1     0.09   0.09   0.02    -0.08  -0.05   0.02     0.11   0.01   0.09
    40   1     0.11   0.09  -0.17    -0.04  -0.05   0.10     0.04   0.02  -0.03
                     28                     29                     30
                      A                      A                      A
 Frequencies --    415.1578               450.3073               469.4672
 Red. masses --      3.1137                 3.0363                 2.7798
 Frc consts  --      0.3162                 0.3627                 0.3610
 IR Inten    --      4.1537                 1.3519                15.0683
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.09  -0.03     0.00   0.01   0.00     0.04  -0.08   0.05
     2   6     0.11  -0.01  -0.13    -0.01   0.00   0.01     0.04   0.06   0.09
     3   6     0.09   0.16  -0.01    -0.02  -0.02   0.00     0.04   0.01  -0.02
     4   1    -0.06   0.12   0.13    -0.01  -0.01   0.00     0.07   0.02  -0.08
     5   1     0.06   0.22   0.06    -0.01  -0.02   0.00     0.07   0.01  -0.07
     6   1     0.21   0.36  -0.04    -0.02  -0.03   0.00    -0.04  -0.07  -0.01
     7   6    -0.09  -0.07   0.04     0.01   0.00   0.00    -0.04   0.05  -0.03
     8   1    -0.28   0.17   0.08     0.03  -0.02   0.00    -0.10   0.06  -0.11
     9   1    -0.11  -0.27   0.11     0.01   0.01   0.00    -0.11   0.18  -0.09
    10   1    -0.17  -0.22   0.15     0.01   0.03  -0.01    -0.04  -0.13  -0.08
    11   6    -0.06  -0.11   0.02     0.00   0.01   0.00     0.05  -0.09   0.02
    12   8    -0.08  -0.06  -0.10     0.01   0.00   0.00    -0.01   0.01  -0.04
    13   7     0.08   0.06   0.07     0.01   0.01   0.00    -0.04  -0.02   0.01
    14   1     0.07   0.15  -0.07     0.03   0.00   0.03    -0.15   0.06  -0.18
    15   1     0.06   0.16   0.18     0.01  -0.01  -0.02    -0.10   0.11   0.18
    16  29    -0.01   0.00  -0.01    -0.01   0.00   0.01     0.03   0.01  -0.02
    17   1     0.00   0.00  -0.02     0.19   0.02  -0.07     0.11   0.00   0.02
    18   1    -0.02   0.02  -0.01    -0.22   0.08   0.02    -0.04  -0.05   0.07
    19   1    -0.01   0.01   0.00     0.13  -0.07   0.36     0.12  -0.09   0.22
    20   6    -0.01   0.01  -0.01     0.02   0.01   0.13     0.06  -0.04   0.10
    21   6     0.00   0.00  -0.01     0.19   0.03  -0.07     0.10   0.00   0.01
    22   1     0.00  -0.03  -0.02    -0.03  -0.29  -0.37    -0.02  -0.07  -0.14
    23   6     0.00  -0.01  -0.01    -0.04  -0.08  -0.13    -0.01  -0.01  -0.03
    24   1     0.00  -0.02  -0.01    -0.20   0.00   0.01    -0.11   0.06   0.06
    25   8     0.01   0.00  -0.01    -0.01  -0.07  -0.13    -0.03   0.00   0.00
    26   6     0.00   0.01   0.01     0.02   0.03   0.04    -0.02   0.00  -0.03
    27   1    -0.01   0.01   0.01    -0.10  -0.01   0.26    -0.03  -0.06   0.10
    28   7     0.01  -0.01  -0.01     0.08   0.00  -0.05    -0.16   0.07   0.15
    29   6    -0.01   0.00   0.02    -0.12  -0.02   0.05     0.01  -0.02  -0.05
    30   8     0.00   0.01   0.03    -0.09   0.08   0.12     0.00  -0.04  -0.09
    31   1     0.03   0.01   0.00     0.20   0.02  -0.12    -0.09  -0.01  -0.02
    32   1    -0.01  -0.01   0.01    -0.24  -0.11  -0.10    -0.07  -0.03  -0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.10   0.02  -0.14    -0.02  -0.01   0.01     0.06   0.07   0.08
    35   1     0.04  -0.11  -0.15     0.00   0.01   0.01    -0.02  -0.10  -0.05
    36   8    -0.01   0.07   0.14     0.01   0.00  -0.01    -0.02   0.00  -0.02
    37   1     0.09   0.28   0.01     0.01  -0.03   0.00    -0.17   0.20  -0.08
    38   1     0.00   0.02   0.02     0.00   0.21   0.17    -0.12   0.03  -0.14
    39   1     0.02  -0.03  -0.03     0.10   0.01  -0.03    -0.23   0.22   0.33
    40   1     0.03  -0.03   0.01     0.11   0.01  -0.06    -0.19   0.23  -0.05
                     31                     32                     33
                      A                      A                      A
 Frequencies --    472.6738               531.4070               563.0690
 Red. masses --      2.6020                 3.6109                 3.1230
 Frc consts  --      0.3425                 0.6008                 0.5834
 IR Inten    --     23.1788                 6.6581                40.4114
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.11   0.06     0.01   0.04  -0.02    -0.08   0.02   0.11
     2   6     0.02   0.08   0.15    -0.09   0.00   0.05     0.04  -0.01  -0.06
     3   6     0.01  -0.02  -0.01    -0.12  -0.09   0.04     0.08   0.05  -0.01
     4   1     0.09   0.00  -0.12    -0.09  -0.08  -0.02     0.06   0.05   0.04
     5   1     0.07  -0.03  -0.11    -0.09  -0.09  -0.01     0.02   0.04   0.08
     6   1    -0.13  -0.18   0.01    -0.18  -0.16   0.05     0.18   0.12  -0.01
     7   6    -0.05   0.09  -0.05     0.00   0.04  -0.01     0.02  -0.04   0.01
     8   1    -0.09   0.05  -0.17     0.10  -0.09  -0.03    -0.03   0.04   0.04
     9   1    -0.14   0.31  -0.15     0.02   0.13  -0.04     0.06  -0.14   0.06
    10   1    -0.02  -0.13  -0.15     0.04   0.13  -0.05    -0.02  -0.02   0.08
    11   6     0.08  -0.12   0.01     0.00  -0.03  -0.05    -0.01   0.10  -0.05
    12   8     0.00   0.02  -0.07     0.01  -0.04  -0.13     0.09  -0.02  -0.10
    13   7    -0.02  -0.01   0.04     0.22   0.17   0.24    -0.09  -0.05   0.20
    14   1    -0.11   0.10  -0.18     0.47   0.16   0.42    -0.33   0.03  -0.07
    15   1    -0.08   0.15   0.23     0.33   0.04   0.05    -0.03   0.21   0.42
    16  29    -0.02   0.00   0.02    -0.02  -0.01  -0.03    -0.01   0.00   0.00
    17   1    -0.06   0.00  -0.01     0.01   0.01   0.00     0.04  -0.07   0.03
    18   1     0.02   0.04  -0.04     0.00  -0.01   0.00     0.02   0.00   0.04
    19   1    -0.07   0.06  -0.12     0.01  -0.01   0.02     0.04  -0.02   0.05
    20   6    -0.03   0.02  -0.05     0.00   0.00   0.00     0.04  -0.02   0.05
    21   6    -0.06  -0.01   0.00     0.01   0.01   0.00     0.02  -0.04   0.02
    22   1     0.01   0.04   0.08     0.00  -0.01  -0.01    -0.01   0.02  -0.02
    23   6     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00  -0.02
    24   1     0.06  -0.02  -0.04     0.00   0.00   0.00    -0.03   0.06   0.01
    25   8     0.01   0.00   0.00     0.01   0.01   0.01    -0.01   0.02   0.04
    26   6     0.02   0.00   0.02    -0.02   0.00   0.00    -0.03  -0.02  -0.04
    27   1     0.02   0.04  -0.05    -0.01  -0.01  -0.01     0.04  -0.02   0.07
    28   7     0.11  -0.03  -0.10    -0.05  -0.03   0.03    -0.03   0.04  -0.10
    29   6    -0.01   0.01   0.03     0.01   0.00   0.00     0.01   0.02  -0.01
    30   8     0.00   0.03   0.05     0.01  -0.01   0.00     0.03   0.01   0.04
    31   1     0.05   0.00   0.00    -0.01  -0.01   0.02    -0.09  -0.05   0.06
    32   1     0.04   0.02   0.03    -0.01   0.00   0.01     0.00  -0.02  -0.10
    33  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    34   1     0.04   0.09   0.14    -0.13  -0.01   0.04     0.12  -0.03  -0.05
    35   1    -0.03  -0.14  -0.08     0.04   0.03  -0.10    -0.09   0.05   0.28
    36   8     0.00   0.00  -0.05     0.02   0.00  -0.04     0.00  -0.05  -0.13
    37   1    -0.23   0.28  -0.13     0.06   0.00  -0.05     0.03  -0.44   0.06
    38   1     0.09  -0.03   0.10    -0.05   0.01  -0.04    -0.02  -0.06  -0.05
    39   1     0.18  -0.15  -0.25    -0.12   0.07   0.16     0.06  -0.02  -0.17
    40   1     0.10  -0.15   0.05     0.07   0.06  -0.12    -0.12  -0.01  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    575.0102               604.1144               622.6737
 Red. masses --      4.1291                 1.8489                 1.6952
 Frc consts  --      0.8044                 0.3976                 0.3873
 IR Inten    --     42.2679                41.4637                72.5561
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.01   0.05     0.00  -0.02  -0.05    -0.05  -0.04   0.00
     2   6     0.02   0.00  -0.02    -0.08  -0.01  -0.09    -0.05  -0.01  -0.11
     3   6     0.03   0.02  -0.01    -0.05  -0.04   0.02     0.01   0.00   0.00
     4   1     0.03   0.02   0.01     0.00  -0.03   0.06     0.06   0.02   0.07
     5   1     0.01   0.02   0.03    -0.11  -0.12   0.10    -0.07  -0.09   0.12
     6   1     0.07   0.05  -0.01     0.03   0.01   0.02     0.15   0.09   0.00
     7   6     0.01  -0.02   0.00    -0.01   0.03  -0.01     0.00   0.00  -0.01
     8   1    -0.01   0.02   0.01     0.05   0.00   0.03     0.02   0.02   0.05
     9   1     0.02  -0.05   0.02     0.05  -0.03   0.02     0.06  -0.12   0.05
    10   1    -0.01  -0.01   0.03     0.00   0.18   0.01    -0.02   0.13   0.05
    11   6     0.00   0.05  -0.03     0.03   0.00   0.01     0.07  -0.02   0.01
    12   8     0.04  -0.01  -0.06     0.00   0.03   0.10     0.03   0.04   0.06
    13   7    -0.04  -0.02   0.09     0.12  -0.08   0.03    -0.07   0.01   0.06
    14   1    -0.15   0.01  -0.03    -0.26   0.05  -0.42     0.05   0.04   0.09
    15   1    -0.02   0.09   0.19     0.26   0.40   0.39    -0.09  -0.05   0.02
    16  29     0.00   0.01   0.00    -0.01   0.00  -0.01     0.00   0.01   0.00
    17   1    -0.09   0.18  -0.08     0.01  -0.02   0.01    -0.01   0.03  -0.01
    18   1    -0.06   0.00  -0.09     0.01   0.00   0.01    -0.01   0.00  -0.01
    19   1    -0.10   0.05  -0.12     0.01   0.00   0.01    -0.01   0.00  -0.01
    20   6    -0.09   0.04  -0.11     0.01   0.00   0.01    -0.01   0.00  -0.01
    21   6    -0.04   0.11  -0.05     0.00  -0.01   0.00     0.00   0.02   0.00
    22   1     0.03  -0.04   0.05     0.00   0.00   0.00     0.00  -0.01   0.00
    23   6     0.00   0.01   0.05     0.00  -0.01   0.00     0.00   0.01   0.00
    24   1     0.06  -0.14  -0.02     0.00   0.01   0.01     0.01  -0.01  -0.01
    25   8     0.01  -0.08  -0.13     0.00  -0.01  -0.01     0.00   0.01   0.00
    26   6     0.11   0.06   0.11     0.00   0.00   0.01     0.01   0.00   0.00
    27   1    -0.09   0.04  -0.17     0.01   0.00   0.01    -0.02   0.00  -0.02
    28   7     0.12  -0.03   0.26     0.00   0.08   0.01     0.01  -0.10   0.00
    29   6    -0.05  -0.07   0.03     0.00  -0.01   0.00     0.00   0.02   0.00
    30   8    -0.10  -0.05  -0.14     0.00  -0.01  -0.02     0.00   0.01   0.02
    31   1     0.23   0.23  -0.24     0.00   0.05  -0.04     0.01  -0.13   0.08
    32   1     0.01   0.04   0.25     0.01  -0.01  -0.01    -0.01   0.01   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.06  -0.01  -0.01    -0.11   0.01  -0.09    -0.02  -0.01  -0.10
    35   1    -0.05   0.02   0.13    -0.03  -0.03  -0.05    -0.09  -0.05  -0.03
    36   8     0.00  -0.02  -0.06     0.03   0.01   0.01     0.05  -0.03  -0.04
    37   1     0.03  -0.22   0.03    -0.04   0.18  -0.06    -0.39   0.52  -0.20
    38   1     0.09   0.16   0.18     0.01  -0.01   0.01     0.00   0.01  -0.01
    39   1     0.02  -0.06   0.21     0.12  -0.09  -0.20    -0.16   0.14   0.29
    40   1     0.12  -0.06   0.30    -0.18  -0.07   0.23     0.25   0.11  -0.32
                     37                     38                     39
                      A                      A                      A
 Frequencies --    631.9404               644.2387               692.8105
 Red. masses --      1.2451                 1.4135                 2.2331
 Frc consts  --      0.2930                 0.3456                 0.6315
 IR Inten    --    141.9071                31.9216               193.4999
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.02  -0.03  -0.02     0.00  -0.15  -0.01
     2   6     0.00   0.00  -0.01     0.00   0.01   0.02    -0.04   0.00  -0.06
     3   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.01   0.00  -0.01
     4   1     0.01   0.00   0.01     0.00   0.00  -0.01     0.06   0.02   0.04
     5   1    -0.01   0.00   0.01     0.00  -0.01  -0.02    -0.06  -0.09   0.08
     6   1     0.02   0.01   0.00    -0.03  -0.03   0.01     0.10   0.05   0.00
     7   6     0.00   0.00   0.00    -0.01   0.02   0.00    -0.02   0.04  -0.01
     8   1     0.00   0.00   0.01    -0.01   0.02  -0.02    -0.02   0.06   0.01
     9   1     0.01  -0.02   0.01    -0.03   0.05  -0.02    -0.01  -0.01   0.01
    10   1     0.00   0.01   0.01     0.00  -0.02  -0.02    -0.03   0.06   0.01
    11   6     0.01  -0.01   0.00    -0.01   0.00  -0.01     0.09  -0.09  -0.01
    12   8     0.01   0.00   0.00    -0.02   0.00   0.03    -0.04   0.08   0.09
    13   7    -0.02   0.02   0.01     0.04  -0.06  -0.02    -0.08   0.06   0.06
    14   1     0.05   0.00   0.08    -0.15   0.03  -0.27     0.27   0.10   0.24
    15   1    -0.03  -0.06  -0.06     0.08   0.20   0.20    -0.21  -0.20  -0.10
    16  29     0.00   0.00   0.00     0.00   0.01   0.00     0.01  -0.01   0.00
    17   1     0.02   0.04   0.01    -0.01   0.05  -0.01     0.01  -0.03   0.00
    18   1     0.01  -0.05   0.02    -0.01  -0.02  -0.01     0.00   0.00   0.00
    19   1     0.04  -0.03   0.05     0.00  -0.01   0.01     0.00   0.00   0.00
    20   6     0.01   0.00   0.00    -0.01   0.00  -0.01     0.01   0.00   0.01
    21   6     0.01   0.04  -0.01     0.00   0.03   0.00     0.00  -0.01   0.00
    22   1    -0.01   0.00   0.00     0.00   0.00   0.01     0.00  -0.01  -0.01
    23   6    -0.01   0.02   0.03    -0.01   0.02   0.01     0.00  -0.01  -0.01
    24   1    -0.02   0.01   0.03     0.00  -0.01   0.00     0.00   0.00   0.00
    25   8     0.01  -0.04   0.04    -0.01   0.00   0.02     0.02   0.01   0.00
    26   6    -0.02   0.00  -0.02     0.00  -0.01  -0.02    -0.02   0.01   0.02
    27   1    -0.04  -0.02  -0.06    -0.04   0.00  -0.04     0.01   0.00   0.02
    28   7    -0.03   0.01  -0.05     0.00  -0.12  -0.02    -0.01   0.04   0.00
    29   6     0.02  -0.07   0.03     0.00  -0.01   0.00     0.00   0.00   0.02
    30   8     0.02   0.00   0.00     0.02   0.01   0.03    -0.02  -0.01  -0.02
    31   1    -0.11   0.81  -0.48    -0.06   0.16  -0.09     0.07  -0.01   0.02
    32   1    -0.02   0.02   0.05    -0.02   0.02   0.04     0.00  -0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34   1     0.00   0.00  -0.01    -0.03   0.02   0.01    -0.03   0.03  -0.07
    35   1    -0.01   0.00  -0.01     0.01  -0.03   0.01    -0.04  -0.18  -0.14
    36   8     0.01  -0.01   0.00    -0.01   0.04   0.00     0.02   0.09  -0.07
    37   1    -0.10   0.13  -0.04     0.35  -0.41   0.13     0.49  -0.51   0.11
    38   1    -0.04   0.05   0.00    -0.01   0.02  -0.03    -0.01   0.01   0.02
    39   1     0.01  -0.02  -0.09    -0.19   0.17   0.34     0.06  -0.06  -0.14
    40   1    -0.04  -0.02  -0.01     0.27   0.13  -0.40    -0.07  -0.05   0.12
                     40                     41                     42
                      A                      A                      A
 Frequencies --    741.4121               765.6420               779.2376
 Red. masses --      4.4238                 3.5366                 3.5630
 Frc consts  --      1.4327                 1.2215                 1.2747
 IR Inten    --     81.4677               117.7504               120.0362
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02  -0.01     0.00   0.00   0.00     0.06   0.00   0.05
     2   6     0.01   0.00   0.02     0.01   0.00   0.01    -0.05  -0.02  -0.11
     3   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.05  -0.04   0.01
     4   1    -0.01   0.00  -0.02     0.00   0.00  -0.01    -0.02  -0.03   0.10
     5   1     0.03   0.03  -0.03     0.01   0.01  -0.01    -0.16  -0.13   0.18
     6   1    -0.03  -0.02   0.00    -0.01  -0.01   0.00     0.13   0.07   0.01
     7   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.03   0.05  -0.02
     8   1     0.00  -0.01  -0.01     0.00   0.00  -0.01     0.02   0.07   0.07
     9   1    -0.01   0.02  -0.01    -0.01   0.01   0.00     0.08  -0.11   0.05
    10   1     0.01  -0.04  -0.01     0.00  -0.02   0.00    -0.05   0.25   0.06
    11   6    -0.03   0.02  -0.02    -0.01   0.01  -0.02     0.13  -0.06   0.22
    12   8    -0.01  -0.02   0.00    -0.01  -0.01   0.01     0.13   0.09  -0.17
    13   7     0.01  -0.03  -0.01     0.00  -0.01   0.01     0.05   0.01  -0.09
    14   1    -0.06  -0.01  -0.08    -0.02   0.00  -0.02     0.02  -0.01  -0.09
    15   1     0.05   0.07   0.06     0.01   0.02   0.03    -0.01  -0.01  -0.07
    16  29     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    17   1     0.09  -0.08  -0.02    -0.10  -0.07   0.01     0.00  -0.01   0.00
    18   1    -0.02  -0.03   0.01     0.08   0.10   0.03     0.00   0.00   0.00
    19   1     0.06  -0.05   0.08    -0.10   0.11  -0.13     0.00   0.00   0.00
    20   6     0.01   0.00   0.01     0.03  -0.03   0.05     0.00   0.00   0.00
    21   6     0.02   0.04  -0.02    -0.06  -0.13   0.05     0.00  -0.01   0.00
    22   1     0.03  -0.12  -0.09     0.00   0.06   0.03     0.00   0.00   0.00
    23   6     0.01   0.00  -0.02     0.02  -0.07  -0.09     0.00   0.00  -0.01
    24   1    -0.01  -0.06  -0.01     0.07  -0.01  -0.14     0.01  -0.01  -0.01
    25   8     0.20   0.09   0.04     0.08  -0.09   0.05     0.02   0.00   0.01
    26   6    -0.16   0.00   0.15     0.03   0.11  -0.02    -0.01   0.01   0.01
    27   1    -0.07  -0.02  -0.02     0.24   0.03   0.19     0.01   0.00   0.01
    28   7    -0.09  -0.03  -0.16     0.01  -0.02   0.03     0.00  -0.01  -0.01
    29   6     0.03  -0.02   0.21    -0.05   0.33  -0.07     0.00   0.02   0.01
    30   8    -0.13  -0.08  -0.21    -0.12  -0.10   0.01    -0.02  -0.01  -0.02
    31   1     0.60  -0.07   0.25     0.33   0.52  -0.22     0.07   0.03   0.00
    32   1    -0.08   0.00   0.10     0.12  -0.08  -0.25     0.00  -0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.02     0.00   0.00   0.01     0.03  -0.03  -0.10
    35   1     0.00   0.03   0.04     0.00   0.01   0.02     0.06  -0.02  -0.08
    36   8     0.01  -0.01   0.01     0.01   0.00   0.00    -0.17  -0.02   0.07
    37   1    -0.01   0.09  -0.04     0.02   0.04  -0.03    -0.43  -0.47   0.37
    38   1    -0.18   0.09   0.21     0.06  -0.07  -0.14    -0.01   0.00   0.01
    39   1     0.02   0.03  -0.07    -0.16   0.02   0.06    -0.02   0.01   0.02
    40   1     0.17   0.01  -0.27     0.12   0.00  -0.02     0.03   0.01  -0.04
                     43                     44                     45
                      A                      A                      A
 Frequencies --    856.9878               891.3491               928.6284
 Red. masses --      3.1375                 2.4261                 2.6742
 Frc consts  --      1.3576                 1.1357                 1.3587
 IR Inten    --      5.9469                 2.1628                 2.7131
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.13  -0.18   0.06     0.00   0.00   0.00     0.03   0.10   0.06
     2   6     0.06  -0.07  -0.07     0.00   0.00   0.00     0.05  -0.02  -0.02
     3   6    -0.07  -0.08   0.02     0.00   0.00   0.00    -0.03  -0.05   0.02
     4   1    -0.14  -0.10   0.15     0.00   0.00   0.00    -0.13  -0.08   0.07
     5   1    -0.14  -0.09   0.13     0.00   0.00   0.00    -0.03   0.02   0.03
     6   1     0.06   0.05   0.01     0.00   0.00   0.00    -0.01   0.02   0.01
     7   6    -0.03   0.21  -0.02     0.00   0.00   0.00    -0.01   0.06  -0.03
     8   1    -0.19   0.40   0.00     0.00   0.01   0.00    -0.04   0.18   0.08
     9   1    -0.11   0.14   0.00     0.00   0.00   0.00     0.05  -0.14   0.05
    10   1    -0.09   0.06   0.03     0.00   0.00   0.00    -0.06   0.14   0.08
    11   6    -0.13   0.19  -0.06     0.00   0.00   0.00     0.02  -0.09  -0.01
    12   8     0.03  -0.06   0.01     0.00   0.00   0.00    -0.05  -0.01   0.00
    13   7     0.00   0.03  -0.02     0.00   0.00   0.00    -0.01  -0.01   0.00
    14   1     0.18   0.13  -0.06     0.00   0.00   0.01    -0.17  -0.10   0.04
    15   1    -0.31  -0.12   0.02     0.00  -0.01  -0.01    -0.02  -0.04  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.24  -0.23  -0.03     0.05   0.01  -0.02
    18   1     0.00   0.00   0.00    -0.27  -0.04  -0.17    -0.22   0.08  -0.18
    19   1     0.00   0.00   0.00     0.09  -0.08   0.15    -0.07   0.06  -0.01
    20   6     0.00   0.00   0.00    -0.05   0.03  -0.11    -0.04  -0.02  -0.09
    21   6     0.00   0.00   0.00     0.10   0.03  -0.02     0.09  -0.08  -0.03
    22   1     0.00   0.00   0.00     0.04  -0.19  -0.20    -0.10   0.15   0.07
    23   6     0.00   0.00   0.00     0.02   0.07   0.07    -0.02   0.03   0.14
    24   1     0.00   0.00   0.00    -0.15  -0.01   0.21    -0.16   0.26   0.30
    25   8     0.00   0.00   0.00     0.01  -0.03   0.03     0.04   0.02   0.02
    26   6     0.00   0.00   0.00    -0.09  -0.15   0.08     0.14  -0.03  -0.13
    27   1     0.00   0.00   0.00    -0.27  -0.02  -0.14     0.02   0.01   0.08
    28   7     0.00   0.00   0.00     0.03   0.01   0.01    -0.03   0.00  -0.02
    29   6     0.00  -0.01   0.00     0.00   0.18  -0.11    -0.04  -0.02   0.08
    30   8     0.00   0.00   0.00     0.01  -0.05   0.02    -0.09   0.02   0.02
    31   1    -0.01   0.00   0.00    -0.03   0.05  -0.03     0.29   0.04   0.08
    32   1     0.00   0.00   0.00    -0.20   0.06   0.27     0.01  -0.01  -0.15
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04   0.00  -0.09     0.00   0.00   0.00     0.19  -0.13   0.03
    35   1     0.37  -0.10   0.37     0.01   0.00   0.00     0.01   0.09   0.04
    36   8     0.02  -0.05   0.02     0.00   0.00   0.00     0.02   0.02  -0.03
    37   1    -0.05   0.07  -0.02     0.00   0.00   0.00     0.14   0.06  -0.08
    38   1     0.00   0.00   0.00    -0.04  -0.34  -0.02     0.08   0.04  -0.17
    39   1     0.00  -0.01  -0.01     0.36   0.00   0.02    -0.17   0.05   0.03
    40   1     0.00  -0.01   0.01    -0.10   0.05  -0.02    -0.29   0.04  -0.02
                     46                     47                     48
                      A                      A                      A
 Frequencies --    932.7098               971.7048               975.0094
 Red. masses --      2.5274                 1.2913                 1.1919
 Frc consts  --      1.2954                 0.7184                 0.6676
 IR Inten    --      7.4696                 4.0343                 1.4639
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.16   0.08     0.00   0.00   0.01     0.02   0.03   0.03
     2   6     0.08  -0.03  -0.04    -0.01   0.00   0.00    -0.02  -0.03   0.00
     3   6    -0.05  -0.08   0.04     0.00   0.00  -0.01     0.02  -0.04  -0.06
     4   1    -0.21  -0.13   0.11    -0.02  -0.01   0.03    -0.23  -0.12   0.28
     5   1    -0.04   0.04   0.03    -0.02   0.00   0.02    -0.10   0.09   0.17
     6   1    -0.03   0.02   0.01     0.04   0.04  -0.01     0.29   0.36  -0.12
     7   6    -0.01   0.09  -0.05     0.00   0.00   0.01    -0.04   0.00   0.06
     8   1    -0.07   0.29   0.13     0.02  -0.05  -0.02     0.14  -0.35  -0.14
     9   1     0.08  -0.24   0.08     0.00   0.06  -0.01    -0.02   0.42  -0.09
    10   1    -0.10   0.21   0.14     0.01   0.00  -0.02     0.10   0.04  -0.16
    11   6     0.04  -0.14  -0.01     0.00   0.00   0.00     0.00  -0.03   0.00
    12   8    -0.08  -0.02  -0.01     0.00   0.00   0.00    -0.02  -0.01   0.00
    13   7    -0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    14   1    -0.24  -0.14   0.04    -0.01  -0.01   0.00    -0.07  -0.04   0.01
    15   1    -0.02  -0.04  -0.03    -0.01  -0.01  -0.01     0.01  -0.01  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03   0.00   0.02     0.07   0.12   0.38    -0.01  -0.01  -0.05
    18   1     0.15  -0.06   0.12    -0.22  -0.10  -0.06     0.04   0.01   0.02
    19   1     0.05  -0.04   0.01     0.25  -0.12   0.37    -0.03   0.01  -0.05
    20   6     0.03   0.01   0.06     0.06   0.05  -0.02    -0.01   0.00   0.01
    21   6    -0.06   0.06   0.02    -0.03   0.05  -0.01     0.00   0.00   0.00
    22   1     0.06  -0.09  -0.04    -0.02   0.19   0.36     0.00  -0.03  -0.05
    23   6     0.01  -0.02  -0.09    -0.06  -0.04  -0.04     0.01   0.00   0.00
    24   1     0.11  -0.16  -0.20     0.26  -0.07  -0.32    -0.03   0.00   0.04
    25   8    -0.02  -0.01  -0.01     0.01   0.01   0.01     0.00   0.00   0.00
    26   6    -0.08   0.01   0.08     0.02  -0.07  -0.05     0.00   0.00   0.00
    27   1    -0.02  -0.01  -0.06    -0.26  -0.03  -0.05     0.03   0.00  -0.01
    28   7     0.02  -0.01   0.01     0.02   0.00   0.01     0.00   0.00   0.00
    29   6     0.02   0.01  -0.05    -0.01   0.01   0.02     0.00   0.00   0.00
    30   8     0.05  -0.01  -0.01    -0.03   0.00   0.01     0.00   0.00   0.00
    31   1    -0.16  -0.02  -0.04     0.10   0.01   0.03    -0.01   0.00   0.00
    32   1     0.00   0.01   0.09     0.21   0.01  -0.05    -0.03   0.00   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.30  -0.22   0.05     0.01   0.05  -0.01     0.13   0.34  -0.10
    35   1     0.00   0.15   0.06     0.01   0.00   0.01     0.06   0.04   0.05
    36   8     0.02   0.03  -0.04     0.00   0.00   0.00     0.01   0.00  -0.01
    37   1     0.22   0.09  -0.13     0.00   0.00   0.00     0.05   0.02  -0.03
    38   1    -0.04  -0.03   0.10     0.03  -0.13  -0.08     0.00   0.01   0.01
    39   1     0.09  -0.01   0.01     0.05   0.01   0.04    -0.01   0.00   0.00
    40   1     0.14  -0.01   0.00    -0.12   0.02   0.01     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --    991.4939              1006.4153              1010.1287
 Red. masses --      1.6386                 1.8103                 1.6581
 Frc consts  --      0.9491                 1.0803                 0.9968
 IR Inten    --      2.7383                 8.6338                 1.1965
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.01     0.07   0.01   0.14     0.05  -0.03   0.07
     2   6    -0.01   0.01   0.00    -0.08   0.07  -0.01    -0.10  -0.07   0.03
     3   6     0.00   0.01   0.00    -0.08   0.08  -0.05     0.11   0.07  -0.02
     4   1     0.05   0.03  -0.03     0.48   0.23  -0.10     0.05   0.06  -0.15
     5   1    -0.01  -0.03   0.01    -0.31  -0.43   0.27     0.22   0.18  -0.20
     6   1     0.00  -0.02   0.01     0.22  -0.09   0.06    -0.08  -0.01  -0.04
     7   6     0.00  -0.01   0.00     0.03  -0.08   0.00    -0.12   0.01  -0.03
     8   1     0.00   0.00   0.00    -0.01  -0.05  -0.01     0.23  -0.28   0.11
     9   1     0.00  -0.02   0.00     0.00  -0.11   0.00     0.22  -0.04   0.05
    10   1     0.00  -0.01   0.00     0.01  -0.15   0.01    -0.07   0.64   0.03
    11   6     0.00   0.00   0.00    -0.01  -0.02  -0.02    -0.01   0.00  -0.01
    12   8     0.00   0.00   0.00    -0.04  -0.03  -0.01    -0.02  -0.02   0.00
    13   7     0.01   0.01   0.00     0.06   0.03  -0.05     0.03   0.01  -0.02
    14   1    -0.01   0.00   0.00    -0.08  -0.02  -0.07     0.00   0.03  -0.07
    15   1    -0.02  -0.02  -0.01    -0.16  -0.09  -0.04    -0.13  -0.06   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.07   0.05  -0.10     0.00  -0.01  -0.02     0.00   0.00  -0.01
    18   1     0.44  -0.19   0.32    -0.02   0.03  -0.02     0.00   0.01   0.00
    19   1    -0.01  -0.12  -0.21    -0.01   0.02   0.01     0.00   0.00   0.00
    20   6    -0.05   0.07   0.07     0.01  -0.01   0.00     0.00   0.00   0.00
    21   6    -0.04   0.09   0.05     0.00  -0.01  -0.01     0.00   0.00   0.00
    22   1     0.01  -0.09  -0.28     0.01  -0.02   0.01     0.00  -0.01   0.00
    23   6     0.06  -0.03  -0.06    -0.01   0.01   0.00     0.00   0.00   0.00
    24   1    -0.11   0.07   0.11     0.01  -0.03  -0.02     0.00  -0.01   0.00
    25   8     0.02   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.04  -0.10  -0.08    -0.01   0.01   0.00     0.00   0.00   0.00
    27   1    -0.18   0.00  -0.43     0.04   0.00   0.06     0.01   0.00   0.02
    28   7     0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.02   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.05   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.15   0.03   0.05    -0.01   0.00   0.00     0.00   0.00   0.00
    32   1    -0.05  -0.07  -0.16    -0.01   0.02   0.06    -0.01   0.01   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02  -0.01   0.00     0.08   0.09   0.00    -0.10  -0.27   0.10
    35   1     0.01  -0.01   0.01     0.12   0.03   0.26     0.10  -0.01   0.16
    36   8     0.00   0.00   0.00     0.02   0.00  -0.02     0.01   0.00  -0.01
    37   1     0.00   0.00   0.00     0.13   0.05  -0.08     0.06   0.02  -0.03
    38   1     0.06  -0.20  -0.13     0.00   0.01   0.01     0.00   0.00   0.00
    39   1     0.05   0.03   0.06    -0.02   0.01   0.01    -0.01   0.00   0.00
    40   1    -0.25   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1017.1218              1104.2085              1110.1856
 Red. masses --      1.6605                 3.9931                 3.1449
 Frc consts  --      1.0121                 2.8686                 2.2837
 IR Inten    --      1.1673               138.3804                40.4041
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.01     0.17   0.07  -0.09     0.23   0.09  -0.12
     2   6     0.01   0.00   0.00    -0.02  -0.01  -0.03    -0.03  -0.02  -0.06
     3   6     0.00  -0.01   0.00    -0.02   0.04   0.01    -0.02   0.04   0.02
     4   1    -0.03  -0.02   0.01     0.13   0.08  -0.10     0.15   0.09  -0.14
     5   1     0.02   0.03  -0.02    -0.02  -0.09  -0.02     0.00  -0.09  -0.05
     6   1    -0.02   0.00   0.00    -0.05  -0.10   0.04    -0.10  -0.15   0.05
     7   6     0.00   0.01   0.00    -0.01  -0.01   0.02    -0.01  -0.01   0.03
     8   1    -0.01   0.01   0.00     0.02  -0.07  -0.04     0.01  -0.09  -0.06
     9   1    -0.01   0.01   0.00    -0.02   0.09  -0.02    -0.04   0.14  -0.03
    10   1     0.00  -0.01   0.00     0.03   0.00  -0.05     0.05  -0.03  -0.08
    11   6     0.00   0.00   0.00     0.01  -0.02   0.00     0.01  -0.02   0.00
    12   8     0.01   0.00   0.00     0.00   0.00  -0.01     0.00   0.00  -0.01
    13   7     0.00   0.00   0.01    -0.10  -0.06   0.07    -0.14  -0.07   0.10
    14   1     0.00   0.00   0.01    -0.03  -0.05   0.14    -0.09  -0.10   0.19
    15   1     0.01   0.00   0.00     0.06   0.03   0.07     0.05   0.00   0.08
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.11  -0.01  -0.29    -0.03   0.22   0.17     0.01  -0.11  -0.11
    18   1     0.08   0.12   0.02    -0.03   0.05  -0.05     0.03  -0.03   0.03
    19   1    -0.04   0.09  -0.02    -0.11   0.06  -0.11     0.06  -0.03   0.05
    20   6     0.07  -0.06   0.08    -0.06   0.00  -0.04     0.03   0.00   0.02
    21   6    -0.06   0.03  -0.09     0.04   0.05   0.10    -0.02  -0.02  -0.06
    22   1     0.11  -0.19   0.02     0.06  -0.08  -0.03    -0.04   0.06   0.03
    23   6    -0.05   0.11  -0.01     0.00   0.00  -0.07    -0.01   0.00   0.04
    24   1     0.09  -0.29  -0.17     0.08  -0.12  -0.15    -0.04   0.07   0.08
    25   8     0.02   0.01   0.01    -0.05  -0.03  -0.03     0.02   0.02   0.02
    26   6     0.05  -0.08  -0.06     0.27  -0.06   0.18    -0.15   0.03  -0.10
    27   1     0.29   0.00   0.27     0.01   0.02  -0.02     0.00  -0.01   0.01
    28   7     0.00  -0.01   0.00    -0.21   0.01  -0.10     0.12  -0.01   0.06
    29   6    -0.01   0.01   0.02     0.00   0.03  -0.01     0.00  -0.02   0.01
    30   8    -0.04   0.01   0.01     0.02   0.00   0.01    -0.01   0.00   0.00
    31   1     0.11   0.02   0.04     0.03  -0.02  -0.01    -0.01   0.01   0.01
    32   1    -0.15   0.18   0.58     0.03   0.03   0.11    -0.01  -0.02  -0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.00   0.00    -0.21   0.05  -0.07    -0.33   0.08  -0.12
    35   1    -0.01  -0.01  -0.03     0.40   0.10  -0.01     0.55   0.14  -0.02
    36   8     0.00   0.00   0.00    -0.02  -0.01   0.03    -0.03  -0.01   0.03
    37   1    -0.02  -0.01   0.01     0.05   0.03  -0.01     0.06   0.04  -0.02
    38   1     0.07  -0.16  -0.11     0.33  -0.08   0.25    -0.21   0.06  -0.17
    39   1     0.03   0.01   0.03    -0.04  -0.02  -0.13     0.09  -0.01   0.07
    40   1    -0.21   0.03   0.00    -0.11   0.03  -0.16     0.09  -0.01   0.08
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1134.6336              1153.8144              1162.9743
 Red. masses --      1.2515                 1.9060                 1.4209
 Frc consts  --      0.9493                 1.4950                 1.1323
 IR Inten    --     51.2377                68.4558               237.1067
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.11  -0.01  -0.03    -0.03   0.00  -0.02
     2   6     0.00   0.00  -0.01     0.07   0.17   0.02     0.01  -0.08   0.10
     3   6     0.00   0.00   0.01    -0.05  -0.05   0.03    -0.01   0.04  -0.08
     4   1    -0.01   0.00  -0.01    -0.12  -0.07   0.11     0.18   0.09   0.05
     5   1     0.02   0.01  -0.02    -0.09  -0.02   0.10    -0.16  -0.14   0.15
     6   1    -0.02  -0.01   0.00    -0.04  -0.01   0.02     0.27   0.09  -0.04
     7   6     0.00   0.00   0.00    -0.05  -0.10  -0.06    -0.01   0.04  -0.02
     8   1    -0.01   0.00  -0.01     0.18  -0.23   0.12    -0.01   0.09   0.05
     9   1    -0.01   0.02   0.00     0.25  -0.24   0.04     0.01  -0.02   0.02
    10   1     0.01  -0.02  -0.01    -0.05   0.36   0.04    -0.05   0.09   0.06
    11   6     0.00   0.00   0.00    -0.03   0.05  -0.03     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.01    -0.05  -0.04   0.02    -0.06  -0.03  -0.02
    14   1    -0.05  -0.02   0.00     0.28   0.17  -0.06     0.35   0.08   0.10
    15   1    -0.03  -0.03   0.00    -0.14   0.03   0.13     0.47   0.31   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.09  -0.33   0.04     0.00  -0.05  -0.02     0.00  -0.09  -0.03
    18   1    -0.07  -0.12   0.01     0.00  -0.03   0.01     0.00  -0.05   0.02
    19   1     0.17  -0.11   0.17     0.04  -0.03   0.03     0.06  -0.04   0.05
    20   6     0.03   0.05  -0.01     0.01   0.01   0.00     0.01   0.02   0.00
    21   6    -0.05  -0.08   0.02    -0.01  -0.01  -0.01    -0.02  -0.03  -0.01
    22   1     0.07  -0.15  -0.15     0.00  -0.01  -0.02     0.01  -0.02  -0.03
    23   6     0.03   0.04  -0.01     0.00   0.01   0.01     0.00   0.01   0.01
    24   1    -0.06  -0.09   0.05    -0.01  -0.01   0.01    -0.02  -0.02   0.02
    25   8     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    26   6     0.01   0.06   0.00     0.01   0.00  -0.02     0.02   0.01  -0.02
    27   1    -0.21  -0.01  -0.10    -0.04   0.00  -0.03    -0.07   0.00  -0.04
    28   7     0.03   0.01  -0.02    -0.02   0.01   0.01    -0.03   0.01   0.02
    29   6     0.00  -0.02   0.01     0.00  -0.01   0.01     0.00  -0.01   0.01
    30   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
    31   1    -0.01   0.01  -0.01     0.03   0.01   0.00     0.04   0.01   0.01
    32   1    -0.13   0.04   0.16    -0.03   0.01   0.01    -0.04   0.01   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.04   0.01  -0.02     0.29   0.24   0.02     0.24  -0.21   0.16
    35   1     0.02   0.00   0.00    -0.36  -0.08  -0.18     0.14   0.02  -0.04
    36   8     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.01
    37   1     0.00   0.00   0.00     0.04   0.01  -0.01    -0.01   0.00   0.00
    38   1     0.27  -0.22   0.15     0.02  -0.05  -0.06     0.03  -0.08  -0.09
    39   1    -0.64   0.06   0.00     0.05  -0.04  -0.06     0.09  -0.07  -0.09
    40   1    -0.05  -0.10   0.16     0.16  -0.01   0.00     0.26  -0.01   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1185.8697              1192.0827              1230.6611
 Red. masses --      1.4259                 2.1406                 1.4136
 Frc consts  --      1.1815                 1.7922                 1.2614
 IR Inten    --    129.4326                 8.2566                33.1488
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02  -0.04     0.00   0.00   0.01    -0.01   0.02   0.09
     2   6     0.03   0.00   0.06     0.00   0.00  -0.01    -0.01   0.02  -0.09
     3   6    -0.02   0.01  -0.04     0.00   0.00   0.00     0.01   0.00   0.06
     4   1     0.08   0.03   0.05    -0.01   0.00  -0.01    -0.07  -0.03  -0.09
     5   1    -0.11  -0.08   0.10     0.01   0.01  -0.01     0.11   0.05  -0.11
     6   1     0.13   0.04  -0.01    -0.02  -0.01   0.00    -0.20  -0.10   0.05
     7   6    -0.02   0.00  -0.02     0.00   0.00   0.00     0.00  -0.01   0.03
     8   1     0.04  -0.01   0.06     0.00   0.00  -0.01    -0.01  -0.06  -0.07
     9   1     0.06  -0.07   0.02    -0.01   0.01   0.00    -0.03   0.08  -0.01
    10   1    -0.04   0.13   0.04     0.01  -0.02  -0.01     0.05  -0.06  -0.06
    11   6    -0.01   0.02  -0.01     0.00   0.00   0.00     0.01  -0.03   0.02
    12   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.01
    13   7    -0.03  -0.01   0.01     0.00   0.00   0.00    -0.05  -0.04  -0.06
    14   1     0.01  -0.03   0.08     0.02   0.01  -0.01     0.61   0.24  -0.01
    15   1     0.15   0.06  -0.02    -0.01   0.00   0.01     0.27   0.30   0.10
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.13   0.11     0.11   0.01   0.46     0.04   0.01   0.02
    18   1    -0.02   0.09  -0.05    -0.22   0.13  -0.20     0.04   0.01   0.02
    19   1    -0.13   0.09  -0.10    -0.17   0.15  -0.06    -0.05   0.01  -0.07
    20   6    -0.03  -0.04  -0.01    -0.05  -0.06  -0.08    -0.02   0.00   0.01
    21   6     0.04   0.05   0.04     0.02   0.02   0.22     0.04   0.00   0.00
    22   1     0.01   0.01   0.03     0.15  -0.26  -0.26     0.00   0.01   0.07
    23   6     0.00  -0.02  -0.02     0.06   0.04  -0.10    -0.02   0.00  -0.01
    24   1     0.04   0.02  -0.05     0.01  -0.21  -0.09     0.03  -0.01  -0.05
    25   8     0.02   0.00   0.01     0.01   0.02   0.01     0.01   0.00   0.00
    26   6    -0.06  -0.02   0.02    -0.04   0.04  -0.11    -0.01  -0.01   0.00
    27   1     0.13   0.00   0.09     0.08  -0.01   0.19     0.02   0.01  -0.03
    28   7     0.09  -0.02  -0.04     0.02   0.01   0.03     0.02   0.00  -0.01
    29   6     0.00   0.01  -0.02     0.00  -0.07   0.03     0.00   0.00  -0.01
    30   8     0.01  -0.01  -0.01    -0.03   0.02   0.00     0.00   0.00   0.00
    31   1    -0.10  -0.02  -0.01     0.03   0.02   0.01    -0.05  -0.01  -0.01
    32   1     0.07   0.00   0.00    -0.10   0.05   0.16     0.03   0.02   0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.15  -0.05   0.09    -0.02   0.01  -0.01     0.01   0.11  -0.11
    35   1     0.03  -0.03  -0.17     0.00   0.01   0.03    -0.02   0.06   0.37
    36   8     0.00   0.00   0.01     0.00   0.00   0.00     0.01   0.00  -0.02
    37   1    -0.02  -0.01   0.02     0.00   0.00   0.00     0.05   0.02  -0.04
    38   1    -0.04   0.13   0.19    -0.07  -0.18  -0.35    -0.01   0.04   0.06
    39   1    -0.35   0.16   0.20     0.18  -0.03  -0.01    -0.14   0.04   0.03
    40   1    -0.63  -0.01   0.09     0.15   0.02   0.00    -0.14  -0.02   0.05
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1235.3398              1249.6263              1266.2347
 Red. masses --      1.8200                 1.8762                 1.6384
 Frc consts  --      1.6364                 1.7262                 1.5477
 IR Inten    --     35.2246                49.6077                99.2356
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.02    -0.05  -0.03   0.01    -0.02   0.04  -0.03
     2   6     0.00   0.00   0.02     0.16  -0.04  -0.09     0.06  -0.07  -0.03
     3   6     0.00   0.00  -0.01    -0.07   0.06   0.06    -0.03   0.04   0.00
     4   1     0.01   0.00   0.02     0.18   0.12  -0.16     0.13   0.08  -0.07
     5   1    -0.02  -0.01   0.02    -0.04  -0.23  -0.04    -0.05  -0.14   0.01
     6   1     0.04   0.02  -0.01    -0.14  -0.31   0.15     0.02  -0.10   0.05
     7   6     0.00   0.00  -0.01    -0.09   0.00   0.06    -0.02   0.02   0.07
     8   1     0.00   0.02   0.01     0.11  -0.29  -0.05     0.00  -0.10  -0.08
     9   1     0.00  -0.02   0.00     0.08   0.33  -0.03    -0.03   0.29  -0.03
    10   1    -0.01   0.00   0.01     0.07   0.22  -0.15     0.07   0.01  -0.10
    11   6     0.00   0.01   0.00    -0.03   0.01   0.04     0.03  -0.01  -0.05
    12   8     0.00   0.00   0.00    -0.03  -0.02   0.00     0.07   0.05   0.00
    13   7     0.01   0.01   0.01     0.00   0.02  -0.01     0.02   0.00   0.01
    14   1    -0.11  -0.04   0.00    -0.21  -0.13   0.07     0.11   0.12  -0.12
    15   1    -0.06  -0.06  -0.01     0.14   0.01  -0.10    -0.28  -0.09   0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.22  -0.20   0.06     0.00  -0.02   0.00     0.01   0.01   0.00
    18   1     0.23  -0.11   0.20     0.00  -0.01   0.01     0.01   0.01   0.00
    19   1    -0.09  -0.11  -0.30     0.01  -0.01   0.01    -0.01   0.01  -0.01
    20   6    -0.10   0.06   0.04     0.00   0.01   0.00     0.00   0.00   0.00
    21   6     0.15  -0.12   0.01     0.00  -0.01   0.00     0.01   0.01   0.00
    22   1     0.06  -0.01   0.33     0.00  -0.01   0.00     0.00   0.01   0.01
    23   6    -0.10   0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.16  -0.20  -0.28     0.00  -0.01   0.00     0.01   0.01  -0.01
    25   8     0.04   0.01   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    26   6     0.01   0.02  -0.02     0.01   0.01   0.00    -0.01  -0.01   0.00
    27   1    -0.09   0.03  -0.34    -0.02   0.00  -0.01     0.01   0.00   0.00
    28   7     0.00   0.01   0.01    -0.01   0.00   0.00     0.01   0.00   0.00
    29   6    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.02   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    31   1    -0.11  -0.02  -0.02     0.00   0.00   0.00     0.04   0.01   0.01
    32   1     0.08   0.13   0.31    -0.01   0.00   0.01     0.01   0.00  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01  -0.02   0.02     0.26  -0.05  -0.08     0.17  -0.30   0.05
    35   1     0.00  -0.01  -0.06     0.02  -0.05  -0.20    -0.41   0.00   0.05
    36   8     0.00   0.00   0.00     0.07   0.04  -0.04    -0.11  -0.05   0.05
    37   1     0.00   0.00   0.00    -0.31  -0.16   0.16     0.47   0.24  -0.25
    38   1    -0.12   0.24  -0.03     0.00   0.01  -0.01     0.00  -0.02  -0.01
    39   1     0.03  -0.01  -0.02     0.05  -0.01  -0.01    -0.04   0.01   0.00
    40   1     0.08   0.01   0.00     0.03   0.01  -0.02    -0.01  -0.01   0.02
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1271.1756              1288.1658              1299.4671
 Red. masses --      1.8706                 1.4506                 1.3469
 Frc consts  --      1.7809                 1.4182                 1.3401
 IR Inten    --    214.9654                63.0859                 7.2149
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.06  -0.08   0.05     0.02   0.02  -0.01
     2   6     0.00   0.00   0.00     0.02   0.05  -0.02    -0.01  -0.01   0.00
     3   6     0.00   0.00   0.00     0.00  -0.01   0.04     0.00   0.00  -0.01
     4   1    -0.01   0.00   0.00    -0.04  -0.02  -0.03     0.01   0.00   0.01
     5   1     0.00   0.01   0.00     0.04   0.03  -0.03    -0.01   0.00   0.01
     6   1     0.00   0.00   0.00    -0.12  -0.06   0.03     0.03   0.02  -0.01
     7   6     0.00   0.00   0.00    -0.02  -0.02  -0.03     0.01   0.00   0.01
     8   1     0.00   0.00   0.00     0.05  -0.06   0.03    -0.02   0.02  -0.02
     9   1     0.00  -0.02   0.00     0.06  -0.11   0.02    -0.02   0.04  -0.01
    10   1     0.00   0.00   0.01    -0.03   0.07   0.02     0.01  -0.03  -0.01
    11   6     0.00   0.00   0.00     0.01   0.00  -0.03     0.00   0.00   0.01
    12   8     0.00   0.00   0.00     0.05   0.03   0.00    -0.01  -0.01   0.00
    13   7     0.00   0.00   0.00    -0.01   0.04  -0.02     0.00  -0.01   0.00
    14   1    -0.01  -0.01   0.01    -0.27  -0.20   0.17     0.14   0.08  -0.05
    15   1     0.02   0.01  -0.01     0.40   0.10  -0.18    -0.10   0.00   0.06
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.10  -0.09   0.01    -0.04  -0.02   0.00    -0.13   0.00   0.03
    18   1     0.06   0.01   0.03    -0.02  -0.04   0.00    -0.08  -0.12   0.00
    19   1    -0.06   0.00  -0.09     0.05  -0.03   0.04     0.12  -0.06   0.12
    20   6    -0.03  -0.01   0.01     0.01   0.02  -0.01     0.03   0.04  -0.02
    21   6     0.05   0.00  -0.01    -0.02  -0.03   0.01    -0.07  -0.09   0.03
    22   1     0.00   0.02   0.08     0.02  -0.03  -0.03     0.07  -0.10  -0.09
    23   6    -0.03   0.00   0.00     0.01   0.01  -0.01     0.03   0.04  -0.02
    24   1     0.04  -0.01  -0.06    -0.02  -0.03   0.02    -0.08  -0.08   0.07
    25   8    -0.18  -0.02  -0.02    -0.01   0.00   0.00    -0.02   0.00   0.00
    26   6    -0.04   0.01   0.00     0.01   0.02   0.00     0.04   0.03  -0.01
    27   1     0.04   0.01  -0.04    -0.06   0.00  -0.01    -0.16  -0.01  -0.02
    28   7     0.03   0.00  -0.01     0.00  -0.02   0.00     0.00  -0.04  -0.01
    29   6     0.05   0.03   0.07     0.00   0.00   0.00     0.00   0.01   0.00
    30   8     0.11  -0.01  -0.03     0.01   0.00   0.00     0.03   0.00  -0.01
    31   1     0.87   0.17   0.16     0.04   0.01   0.01     0.15   0.03   0.03
    32   1     0.05   0.01   0.02    -0.03   0.01   0.03    -0.11   0.03   0.10
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.02   0.00     0.12   0.27  -0.08    -0.03  -0.09   0.02
    35   1     0.03   0.00   0.00     0.36  -0.04   0.02    -0.15   0.01   0.02
    36   8     0.01   0.00   0.00    -0.07  -0.04   0.02     0.02   0.01   0.00
    37   1    -0.03  -0.02   0.02     0.41   0.20  -0.23    -0.09  -0.04   0.05
    38   1    -0.08  -0.13  -0.19    -0.06   0.16   0.00    -0.22   0.57   0.07
    39   1    -0.12   0.03   0.02     0.15   0.00   0.04     0.34   0.03   0.12
    40   1    -0.02  -0.03   0.04    -0.09   0.04  -0.06    -0.40   0.10  -0.13
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1349.2626              1374.0340              1401.8868
 Red. masses --      1.6042                 1.4363                 1.3772
 Frc consts  --      1.7207                 1.5977                 1.5946
 IR Inten    --      7.0759                 4.2975                30.9118
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.01  -0.11     0.00   0.00  -0.01     0.00   0.00   0.00
     2   6     0.10  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.08   0.04   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.04  -0.04   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.07  -0.04   0.03     0.01   0.00   0.00     0.00   0.00   0.00
     7   6    -0.04  -0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.07  -0.01   0.12     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.16  -0.08   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    10   1    -0.04   0.14   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.06  -0.06  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.03   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.09   0.12  -0.14     0.04   0.02   0.00     0.01   0.00   0.00
    15   1    -0.24  -0.12   0.06     0.00   0.01   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.02   0.02     0.03  -0.25  -0.35     0.09  -0.27  -0.23
    18   1     0.00   0.00   0.00     0.01  -0.03   0.01    -0.01   0.06  -0.04
    19   1     0.00   0.00   0.00     0.04  -0.03   0.05    -0.02   0.04   0.03
    20   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00  -0.02  -0.01
    21   6     0.00   0.00   0.00     0.02   0.01   0.02     0.01   0.04   0.05
    22   1     0.00   0.00  -0.01    -0.02   0.02   0.10    -0.02   0.01   0.03
    23   6     0.00   0.00   0.00    -0.04  -0.03   0.00    -0.03  -0.02   0.00
    24   1     0.00   0.00   0.01     0.04   0.05  -0.05     0.07   0.02  -0.08
    25   8     0.00   0.00   0.00    -0.01  -0.01  -0.03     0.01   0.02   0.04
    26   6     0.00  -0.01   0.00     0.01   0.15   0.05    -0.04   0.03  -0.10
    27   1     0.00   0.00   0.00    -0.01   0.01   0.02     0.01  -0.01   0.01
    28   7     0.00   0.00   0.00     0.00  -0.05  -0.02    -0.04  -0.02   0.04
    29   6     0.00   0.00   0.00     0.03  -0.01   0.07    -0.05  -0.04  -0.07
    30   8     0.00   0.00   0.00    -0.01   0.00  -0.01     0.02   0.00   0.00
    31   1     0.01   0.00   0.00    -0.24  -0.05  -0.07     0.27   0.08   0.07
    32   1    -0.01   0.00   0.00     0.13  -0.01  -0.02     0.08  -0.01  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.17   0.32  -0.07    -0.02   0.00   0.00    -0.01  -0.01   0.00
    35   1     0.31   0.18   0.67    -0.03   0.01   0.07     0.00   0.00   0.01
    36   8    -0.01   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.11  -0.03   0.07    -0.01  -0.01   0.01     0.00   0.00   0.00
    38   1    -0.02   0.04   0.01     0.13  -0.46  -0.31     0.46   0.00   0.66
    39   1    -0.02   0.00   0.00     0.34   0.05   0.15     0.24  -0.05   0.02
    40   1     0.00   0.00   0.01    -0.42   0.08  -0.13    -0.03   0.06  -0.08
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1413.6060              1414.3128              1420.9940
 Red. masses --      1.3458                 1.3532                 1.3990
 Frc consts  --      1.5845                 1.5948                 1.6644
 IR Inten    --      5.1518                 3.1486                20.7399
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.00     0.00   0.02  -0.01    -0.03  -0.02  -0.05
     2   6     0.06   0.08  -0.01    -0.06  -0.08   0.02    -0.07   0.10  -0.04
     3   6     0.00  -0.02  -0.04     0.00   0.02   0.04     0.01  -0.03   0.02
     4   1    -0.08  -0.05   0.13     0.08   0.05  -0.13    -0.02  -0.03  -0.06
     5   1    -0.10  -0.01   0.13     0.10   0.01  -0.12     0.03   0.11   0.00
     6   1     0.02   0.01  -0.04    -0.01  -0.01   0.04    -0.08   0.09  -0.03
     7   6    -0.02  -0.01   0.02     0.02   0.01  -0.02     0.00   0.01   0.05
     8   1     0.04  -0.09  -0.01    -0.04   0.09   0.01     0.03  -0.16  -0.13
     9   1     0.06   0.03   0.02    -0.06  -0.03  -0.02    -0.02  -0.04   0.05
    10   1     0.04  -0.03  -0.07    -0.04   0.03   0.08     0.06  -0.16  -0.08
    11   6     0.00   0.00   0.01     0.00   0.00  -0.01     0.03  -0.01  -0.08
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    13   7    -0.01   0.02  -0.01     0.01  -0.01   0.01     0.01  -0.01   0.02
    14   1    -0.05  -0.04   0.06     0.06   0.05  -0.05    -0.01   0.03  -0.06
    15   1     0.13   0.06  -0.04    -0.12  -0.05   0.04    -0.09  -0.07   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.16   0.07   0.52     0.17   0.05   0.52     0.00   0.00   0.01
    18   1     0.12   0.02   0.07     0.13   0.02   0.07     0.00   0.00   0.00
    19   1    -0.01  -0.06  -0.03    -0.01  -0.07  -0.02     0.00   0.00   0.00
    20   6    -0.03  -0.01   0.02    -0.04  -0.01   0.02     0.00   0.00   0.00
    21   6    -0.02  -0.02  -0.10    -0.02  -0.02  -0.10     0.00   0.00   0.00
    22   1     0.00   0.02  -0.04     0.00   0.02  -0.04     0.00   0.00   0.00
    23   6     0.03   0.01   0.01     0.03   0.01   0.01     0.00   0.00   0.00
    24   1    -0.06   0.02   0.09    -0.06   0.03   0.09     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01   0.04  -0.01    -0.01   0.05  -0.01     0.00   0.00   0.00
    27   1     0.15   0.03   0.00     0.15   0.03   0.00     0.00   0.00   0.00
    28   7    -0.01  -0.02   0.01    -0.01  -0.02   0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.00  -0.01    -0.01   0.00  -0.01     0.00   0.00   0.00
    32   1    -0.08   0.00   0.04    -0.08   0.00   0.04     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.41  -0.42   0.10     0.40   0.42  -0.11     0.62  -0.42   0.19
    35   1    -0.04   0.00   0.18     0.01   0.00  -0.15     0.38   0.06   0.15
    36   8     0.00   0.00   0.00     0.00   0.00   0.01    -0.01   0.01   0.04
    37   1     0.03   0.01  -0.02    -0.03  -0.02   0.02    -0.20  -0.09   0.13
    38   1     0.16  -0.13   0.11     0.18  -0.14   0.12     0.01   0.00   0.00
    39   1     0.14   0.00   0.04     0.17   0.00   0.05     0.01   0.00   0.00
    40   1    -0.08   0.03  -0.05    -0.11   0.04  -0.06     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1439.7452              1454.3763              1464.1680
 Red. masses --      1.3855                 1.2581                 1.2652
 Frc consts  --      1.6921                 1.5679                 1.5981
 IR Inten    --     43.2868                28.1119                13.9871
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.04   0.03     0.00   0.00   0.00     0.00  -0.01   0.01
     2   6     0.03   0.04  -0.01     0.00   0.00   0.00     0.02   0.04  -0.01
     3   6     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.09  -0.08   0.04
     4   1     0.02  -0.01   0.05     0.00   0.00   0.00     0.43   0.08  -0.18
     5   1    -0.04   0.05   0.06     0.00   0.00   0.00     0.17   0.34  -0.30
     6   1    -0.03   0.00  -0.02     0.00   0.00   0.00     0.34   0.37  -0.02
     7   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.02  -0.07   0.01
     8   1     0.00  -0.01   0.02     0.00   0.00   0.00    -0.18   0.20   0.06
     9   1     0.05   0.04   0.00     0.00   0.00   0.00    -0.05   0.27  -0.12
    10   1     0.02   0.01  -0.03     0.00   0.00   0.00     0.03   0.27   0.04
    11   6    -0.04   0.02   0.10     0.00   0.00   0.00     0.00   0.00  -0.01
    12   8     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.02  -0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.25   0.17  -0.19     0.01   0.00   0.00    -0.01  -0.03   0.04
    15   1    -0.29  -0.12   0.13     0.00   0.00   0.00     0.04   0.03   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.01    -0.42   0.73  -0.13     0.00  -0.01   0.00
    18   1     0.01   0.00   0.00    -0.12  -0.10  -0.01     0.00   0.00   0.00
    19   1     0.00  -0.01   0.01     0.08  -0.10  -0.07     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.01   0.04   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.07  -0.09   0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.09  -0.09   0.07     0.00   0.00  -0.01
    23   6     0.00   0.00   0.00     0.00   0.03  -0.01     0.00   0.00   0.00
    24   1    -0.01   0.01   0.01    -0.08  -0.07   0.06     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    26   6     0.00   0.01   0.00    -0.07   0.03   0.00     0.00   0.00   0.00
    27   1     0.01   0.00   0.01    -0.04   0.02  -0.06     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.01  -0.03  -0.03     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00     0.11   0.03   0.03     0.00   0.00   0.00
    32   1     0.00   0.00   0.01     0.03   0.03   0.03     0.00   0.00  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.09  -0.12   0.03     0.00   0.00   0.00    -0.08  -0.09   0.02
    35   1     0.59   0.05  -0.49     0.00   0.00   0.00     0.01  -0.01   0.01
    36   8     0.01  -0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.23   0.10  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01  -0.01   0.00     0.18  -0.32   0.09     0.00   0.00   0.00
    39   1     0.02   0.00   0.01     0.03   0.00   0.01     0.00   0.00   0.00
    40   1    -0.04   0.01  -0.01    -0.02   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1466.5697              1483.7463              1484.4241
 Red. masses --      1.2566                 1.2233                 1.2365
 Frc consts  --      1.5924                 1.5868                 1.6053
 IR Inten    --      3.6599                10.0345                10.8339
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.02
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.03  -0.02
     4   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.25  -0.06   0.08
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12  -0.16   0.22
     6   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.25  -0.16  -0.02
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.11   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.29   0.35   0.07
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.20   0.42  -0.22
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.45   0.16
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02   0.02
    15   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.04   0.00  -0.11    -0.04   0.06  -0.03     0.00   0.00   0.00
    18   1     0.31  -0.09   0.10     0.36  -0.10   0.13     0.00   0.00   0.00
    19   1     0.15  -0.14   0.34     0.19  -0.22   0.37     0.00   0.00   0.00
    20   6    -0.06   0.01  -0.07    -0.08   0.02  -0.07     0.00   0.00   0.00
    21   6     0.01   0.01   0.04     0.01  -0.01   0.01     0.00   0.00   0.00
    22   1    -0.01   0.33   0.33     0.05  -0.34  -0.23     0.00   0.00   0.00
    23   6     0.03  -0.05  -0.09    -0.04   0.04   0.06     0.00   0.00   0.00
    24   1    -0.26   0.20   0.21     0.20  -0.16  -0.18     0.00   0.00   0.00
    25   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.01   0.00     0.00  -0.02  -0.01     0.00   0.00   0.00
    27   1     0.22   0.09   0.25     0.31   0.12   0.25     0.00   0.00   0.00
    28   7     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    29   6     0.00  -0.01  -0.01     0.01   0.01   0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.04   0.01   0.01    -0.02  -0.01   0.00     0.00   0.00   0.00
    32   1    -0.17   0.01   0.41     0.21   0.02  -0.33     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.05   0.03
    35   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.07   0.02   0.08
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01   0.02
    38   1    -0.02   0.02   0.00    -0.03   0.05   0.02     0.00   0.00   0.00
    39   1    -0.04  -0.01  -0.03    -0.03   0.00  -0.01     0.00   0.00   0.00
    40   1     0.06   0.00   0.01     0.01  -0.01   0.01     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1528.3389              1532.6914              1533.6761
 Red. masses --      1.0707                 1.0422                 2.4467
 Frc consts  --      1.4736                 1.4425                 3.3908
 IR Inten    --      6.4677                 2.0653               128.5693
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.02
     2   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02   0.00   0.03     0.00   0.01   0.00
     4   1     0.00   0.00   0.00    -0.24  -0.06  -0.44    -0.03  -0.01   0.06
     5   1     0.00   0.00   0.00     0.00  -0.35  -0.01     0.02  -0.02  -0.05
     6   1     0.00   0.00   0.00     0.02   0.34  -0.07     0.06  -0.06   0.03
     7   6     0.00   0.00   0.00    -0.02  -0.01  -0.03     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.19   0.09   0.45    -0.03   0.01  -0.03
     9   1     0.00   0.00   0.00     0.27   0.28  -0.07     0.01  -0.02   0.01
    10   1     0.00   0.00   0.00    -0.10  -0.28   0.07     0.02   0.03  -0.03
    11   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.02   0.00  -0.04
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.01   0.01     0.00   0.00   0.00    -0.02   0.03  -0.05
    18   1     0.30   0.35  -0.02     0.00   0.00   0.00    -0.09  -0.11   0.00
    19   1    -0.12   0.33   0.34     0.00   0.00   0.00    -0.03   0.01  -0.12
    20   6     0.00  -0.04  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    21   6     0.00   0.00  -0.02     0.00   0.00   0.00     0.02   0.01   0.03
    22   1     0.21  -0.16   0.34     0.01   0.00   0.01     0.20  -0.13   0.33
    23   6     0.00   0.03  -0.02     0.00   0.00   0.00     0.00   0.03  -0.04
    24   1    -0.26  -0.30   0.19    -0.01  -0.01   0.00    -0.26  -0.22   0.18
    25   8     0.01   0.01   0.01     0.00   0.00   0.00    -0.05  -0.05  -0.08
    26   6     0.01   0.01   0.02     0.00   0.00   0.00    -0.04  -0.06  -0.13
    27   1    -0.21  -0.09  -0.19     0.00   0.00   0.00    -0.04   0.00   0.09
    28   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.02
    29   6    -0.02  -0.02  -0.03     0.00   0.00   0.00     0.14   0.15   0.21
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.03
    31   1     0.05   0.01   0.02    -0.01   0.00   0.00    -0.40  -0.11  -0.12
    32   1     0.03  -0.01  -0.25     0.00   0.00   0.00     0.04   0.01  -0.13
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.02  -0.05   0.02    -0.06   0.01  -0.01
    35   1     0.00   0.00   0.01     0.01   0.00  -0.02     0.03   0.00  -0.07
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.02
    37   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.05  -0.02   0.03
    38   1    -0.02  -0.03  -0.06     0.01   0.00   0.01     0.20   0.15   0.43
    39   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.07  -0.08
    40   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.08   0.04  -0.05
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1536.0001              1542.0837              1545.2939
 Red. masses --      1.8826                 1.0432                 1.1157
 Frc consts  --      2.6169                 1.4616                 1.5697
 IR Inten    --    130.2751                 7.1107                12.4882
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.03  -0.12     0.00   0.00   0.00     0.00   0.01   0.03
     2   6    -0.02  -0.01   0.01     0.00   0.00   0.00    -0.01  -0.03   0.00
     3   6     0.02  -0.03   0.01     0.00   0.00   0.00     0.02  -0.02  -0.02
     4   1     0.26   0.06  -0.20     0.00   0.00   0.00     0.31   0.07   0.07
     5   1    -0.14   0.23   0.30     0.00   0.00   0.00    -0.16   0.35   0.33
     6   1    -0.37   0.24  -0.13    -0.01   0.00   0.00    -0.40   0.01  -0.10
     7   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.03  -0.01   0.00
     8   1     0.09  -0.08   0.01     0.00   0.00   0.00    -0.09   0.22   0.18
     9   1    -0.12   0.00  -0.02     0.00   0.00   0.00     0.44   0.09   0.04
    10   1    -0.07  -0.05   0.12     0.00   0.00   0.00     0.14  -0.13  -0.29
    11   6    -0.08   0.00   0.20     0.00   0.00   0.00     0.02   0.00  -0.06
    12   8     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.01
    13   7     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    14   1    -0.11  -0.02   0.00     0.00   0.00   0.00     0.02  -0.02   0.04
    15   1     0.05  -0.02  -0.07     0.00   0.00   0.00    -0.01   0.03   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00  -0.01     0.01   0.04   0.09     0.00   0.00   0.00
    18   1    -0.02  -0.03   0.00     0.19  -0.24   0.13     0.00   0.00   0.00
    19   1     0.00  -0.01  -0.03    -0.18   0.33   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.02   0.00  -0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.00   0.00
    22   1     0.03  -0.01   0.05     0.07  -0.26  -0.10     0.00   0.00   0.00
    23   6     0.00   0.00  -0.01    -0.03  -0.01  -0.01     0.00   0.00   0.00
    24   1    -0.04  -0.04   0.02    -0.02   0.41   0.05     0.00   0.00   0.00
    25   8    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.01   0.00   0.02    -0.37  -0.07   0.30     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.02   0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.06  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00  -0.02     0.43   0.10   0.23     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.29  -0.02   0.03     0.00   0.00   0.00    -0.03   0.08  -0.04
    35   1    -0.18   0.01   0.37     0.00   0.00   0.00    -0.03  -0.01  -0.11
    36   8     0.03   0.00  -0.07     0.00   0.00   0.00    -0.01   0.00   0.02
    37   1     0.23   0.10  -0.17     0.00   0.00   0.00    -0.08  -0.03   0.05
    38   1     0.03   0.02   0.06     0.01  -0.01   0.02     0.00   0.00   0.00
    39   1     0.00  -0.01  -0.01     0.00  -0.02  -0.02     0.00   0.00   0.00
    40   1     0.02   0.00  -0.01     0.04   0.01  -0.01     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1551.4862              1552.8888              1558.5149
 Red. masses --      1.1219                 1.0447                 1.0917
 Frc consts  --      1.5911                 1.4843                 1.5623
 IR Inten    --     10.1263                18.2664                52.2953
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02   0.01  -0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.02   0.00  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.14   0.04   0.40     0.00   0.00  -0.01
     5   1     0.00   0.00   0.00     0.05   0.26  -0.08     0.00   0.00   0.01
     6   1     0.00   0.00   0.00     0.06  -0.33   0.09    -0.01   0.01   0.00
     7   6     0.00   0.00   0.00     0.00   0.00  -0.03     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.31  -0.07   0.39     0.01  -0.01   0.00
     9   1     0.00   0.00   0.00    -0.07   0.29  -0.13    -0.01   0.00   0.00
    10   1     0.00   0.00   0.00    -0.25  -0.25   0.35    -0.01   0.00   0.01
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.08  -0.15   0.03     0.00   0.00   0.00    -0.09   0.08  -0.02
    18   1    -0.29  -0.06  -0.06     0.00   0.00   0.00     0.02   0.51  -0.15
    19   1     0.14  -0.32  -0.21     0.00   0.00   0.00     0.09  -0.06   0.27
    20   6     0.00   0.01   0.03     0.00   0.00   0.00    -0.01  -0.02   0.02
    21   6    -0.04   0.04  -0.01     0.00   0.00   0.00    -0.01  -0.03   0.02
    22   1     0.26  -0.35   0.26     0.00   0.00   0.00    -0.03  -0.10  -0.20
    23   6    -0.02   0.00  -0.03     0.00   0.00   0.00    -0.02  -0.02  -0.01
    24   1    -0.30   0.10   0.25     0.00   0.00   0.00     0.08   0.38  -0.04
    25   8     0.01   0.01   0.01     0.00   0.00   0.00    -0.01  -0.01  -0.02
    26   6     0.02   0.00   0.02     0.00   0.00   0.00    -0.01  -0.01  -0.02
    27   1     0.30   0.07  -0.04     0.00   0.00   0.00     0.15  -0.01  -0.48
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    29   6    -0.03  -0.03  -0.04     0.00   0.00   0.00     0.02   0.03   0.04
    30   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    31   1     0.07   0.02   0.02     0.00   0.00   0.00    -0.07  -0.02  -0.02
    32   1     0.42   0.06  -0.06     0.00   0.00   0.00     0.24   0.07   0.28
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.07  -0.06  -0.01     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    38   1    -0.06   0.02  -0.08     0.00   0.00   0.00     0.01   0.05   0.06
    39   1    -0.02  -0.01  -0.01     0.00   0.00   0.00     0.00  -0.02  -0.02
    40   1     0.02   0.00   0.00     0.00   0.00   0.00     0.03   0.01  -0.02
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1561.2574              1706.4266              1712.4461
 Red. masses --      1.2253                 1.1056                 1.0975
 Frc consts  --      1.7596                 1.8968                 1.8962
 IR Inten    --     15.9611               100.4421               155.9568
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02  -0.05    -0.01   0.00  -0.01    -0.01   0.00  -0.01
     2   6    -0.06   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.16  -0.03   0.24     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.16  -0.07  -0.28     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.30  -0.25   0.13     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.02  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.20   0.27   0.11     0.04  -0.04  -0.01     0.02  -0.02   0.00
     9   1     0.46   0.06   0.06    -0.03  -0.01   0.00    -0.02  -0.01   0.00
    10   1     0.20  -0.09  -0.37    -0.02  -0.01   0.03    -0.01  -0.01   0.02
    11   6    -0.04   0.00   0.09    -0.03  -0.02   0.00    -0.01  -0.01   0.00
    12   8     0.00   0.00  -0.01     0.02   0.01   0.00     0.01   0.01   0.00
    13   7     0.00   0.01   0.00     0.03   0.00  -0.06     0.01   0.00  -0.03
    14   1    -0.05  -0.04   0.04     0.04  -0.32   0.48     0.03  -0.20   0.30
    15   1     0.02   0.01  -0.01    -0.31   0.30   0.44    -0.19   0.18   0.27
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01   0.00   0.01    -0.01   0.00  -0.01
    18   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00  -0.01    -0.01   0.01  -0.01     0.01  -0.01   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.01   0.00     0.01  -0.01  -0.01    -0.02   0.01   0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.01     0.01   0.00  -0.02
    27   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.02   0.00   0.03    -0.03   0.00  -0.05
    29   6     0.00   0.00   0.00    -0.02   0.00   0.00     0.03   0.00   0.00
    30   8     0.00   0.00   0.00     0.01   0.00   0.00    -0.02   0.00   0.01
    31   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.01   0.00   0.00
    32   1     0.01   0.00   0.01    -0.01   0.00   0.00     0.02   0.01   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.20  -0.02   0.04     0.01  -0.01   0.01     0.01   0.00   0.00
    35   1    -0.04   0.00   0.15     0.03   0.00   0.01     0.02   0.00   0.00
    36   8     0.01   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.10   0.04  -0.07    -0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.02  -0.02  -0.02     0.03   0.03   0.04
    39   1     0.00   0.00   0.00    -0.13  -0.21  -0.28     0.21   0.35   0.45
    40   1     0.01   0.00   0.00    -0.08   0.22  -0.27     0.15  -0.37   0.44
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1771.3247              1788.8044              3111.8419
 Red. masses --      8.3102                 8.8026                 1.0385
 Frc consts  --     15.3623                16.5954                 5.9249
 IR Inten    --   1560.7779               154.2945                24.8708
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.03  -0.05     0.02   0.03   0.05     0.00   0.00   0.00
     2   6    -0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.01   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
     4   1     0.01   0.00   0.01    -0.01   0.00  -0.01    -0.05   0.14   0.00
     5   1     0.00   0.02   0.01     0.00  -0.02  -0.01     0.11  -0.01   0.07
     6   1    -0.03  -0.01   0.00     0.03   0.01   0.00     0.01  -0.03  -0.08
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.05  -0.01
     8   1     0.02  -0.01   0.01    -0.02   0.01  -0.01     0.40   0.33  -0.25
     9   1    -0.02   0.02  -0.01     0.01  -0.02   0.01    -0.10   0.20   0.60
    10   1    -0.01  -0.02   0.02     0.01   0.02  -0.02    -0.37   0.04  -0.22
    11   6     0.38   0.28   0.11    -0.37  -0.27  -0.10     0.00   0.00   0.00
    12   8    -0.22  -0.17  -0.06     0.22   0.16   0.06     0.00   0.00   0.00
    13   7     0.01   0.00  -0.01    -0.01  -0.01   0.01     0.00   0.00   0.00
    14   1    -0.04  -0.14   0.19     0.04   0.11  -0.15     0.00   0.00   0.00
    15   1    -0.11   0.10   0.15     0.10  -0.07  -0.12     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.03  -0.05   0.00     0.03  -0.05  -0.01     0.00   0.00   0.00
    18   1     0.00   0.03  -0.01     0.00   0.03  -0.01     0.00   0.00   0.00
    19   1     0.00   0.01   0.01     0.00   0.01   0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01   0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00  -0.01   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    25   8    -0.06   0.00   0.00    -0.06   0.00   0.00     0.00   0.00   0.00
    26   6    -0.02   0.01   0.04    -0.03   0.01   0.05     0.00   0.00   0.00
    27   1     0.01   0.00  -0.01     0.01   0.00  -0.01     0.00   0.00   0.00
    28   7     0.01   0.00   0.01     0.01  -0.01   0.01     0.00   0.00   0.00
    29   6     0.42  -0.08  -0.17     0.46  -0.08  -0.18     0.00   0.00   0.00
    30   8    -0.24   0.05   0.10    -0.27   0.05   0.11     0.00   0.00   0.00
    31   1     0.27   0.06   0.07     0.29   0.06   0.07     0.00   0.00   0.00
    32   1     0.01  -0.01  -0.03     0.01  -0.01  -0.03     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.06  -0.01  -0.01    -0.05   0.01   0.01     0.01  -0.05  -0.15
    35   1    -0.02  -0.02  -0.04     0.02   0.02   0.04     0.00   0.01   0.00
    36   8    -0.05  -0.03   0.01     0.05   0.03  -0.01     0.00   0.00   0.00
    37   1     0.25   0.11  -0.15    -0.23  -0.11   0.14     0.00   0.00   0.00
    38   1    -0.03   0.10   0.10    -0.03   0.11   0.11     0.00   0.00   0.00
    39   1    -0.06  -0.10  -0.13    -0.06  -0.09  -0.11     0.00   0.00   0.00
    40   1    -0.10   0.12  -0.15    -0.11   0.11  -0.14     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3114.3695              3115.8160              3119.1092
 Red. masses --      1.0763                 1.0436                 1.0701
 Frc consts  --      6.1509                 5.9694                 6.1336
 IR Inten    --     10.4504                32.5667                21.3133
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02  -0.06
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.36   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.27   0.03  -0.16
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04   0.14
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.16   0.13  -0.09
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02   0.07
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14   0.01  -0.08
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.74   0.40  -0.26     0.32   0.17  -0.11     0.00   0.00   0.00
    18   1    -0.02   0.02   0.05     0.05  -0.05  -0.14     0.00   0.00   0.00
    19   1    -0.06  -0.04   0.02    -0.24  -0.15   0.07     0.00   0.00   0.00
    20   6     0.01   0.01  -0.01     0.02   0.00   0.01     0.00   0.00   0.00
    21   6    -0.06  -0.03   0.02    -0.03  -0.01   0.01     0.00   0.00   0.00
    22   1    -0.33  -0.16   0.11     0.46   0.22  -0.15     0.00   0.00   0.00
    23   6     0.02   0.00  -0.02    -0.02   0.01   0.04     0.00   0.00   0.00
    24   1     0.12  -0.01   0.13    -0.34   0.05  -0.36     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.01  -0.05   0.00    -0.04   0.17  -0.01     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.02   0.16  -0.03     0.07  -0.41   0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.24   0.77
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.08  -0.04   0.05    -0.04  -0.02   0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3122.1441              3123.0973              3167.1528
 Red. masses --      1.0506                 1.0378                 1.0846
 Frc consts  --      6.0339                 5.9642                 6.4101
 IR Inten    --     25.4834                21.8878                 3.5854
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.08   0.01
     2   6     0.00  -0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03  -0.03   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
     4   1    -0.16   0.54   0.01     0.00   0.00   0.00     0.01  -0.03   0.00
     5   1     0.40  -0.04   0.24     0.00   0.00   0.00     0.06   0.00   0.04
     6   1     0.07  -0.12  -0.40     0.00   0.00   0.00     0.00  -0.01  -0.03
     7   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.01  -0.01   0.01
     9   1     0.02  -0.04  -0.12     0.00   0.00   0.00     0.00  -0.01  -0.02
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.12   0.07  -0.04     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.16   0.14   0.42     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.52   0.32  -0.14     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.04   0.00  -0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.18   0.09  -0.06     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.14   0.02  -0.15     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.10  -0.48   0.02     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.03  -0.16   0.03     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.04   0.15   0.49     0.00   0.00   0.00     0.00   0.01   0.04
    35   1     0.00  -0.05   0.01     0.00   0.00   0.00    -0.12   0.97  -0.14
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.03  -0.01   0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3175.6125              3175.6328              3180.6036
 Red. masses --      1.0894                 1.1001                 1.1018
 Frc consts  --      6.4727                 6.5367                 6.5672
 IR Inten    --     12.5989                29.6898                55.8952
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.01   0.00  -0.01    -0.02   0.00  -0.01     0.00   0.00   0.00
     6   1     0.00  -0.01  -0.02     0.01  -0.01  -0.04     0.00   0.00   0.00
     7   6     0.02   0.01  -0.03     0.05   0.02  -0.07     0.00   0.00   0.00
     8   1    -0.20  -0.17   0.12    -0.45  -0.39   0.28     0.00   0.00   0.00
     9   1    -0.04   0.09   0.25    -0.09   0.21   0.57     0.00   0.00   0.00
    10   1     0.00   0.00  -0.01     0.00   0.00  -0.02     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06  -0.04   0.02     0.03   0.02  -0.01     0.10   0.05  -0.04
    18   1     0.01  -0.01  -0.03    -0.01   0.01   0.01    -0.02   0.03   0.07
    19   1     0.02   0.01  -0.01    -0.01  -0.01   0.00    -0.09  -0.05   0.03
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    21   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    22   1     0.10   0.05  -0.03    -0.04  -0.02   0.02     0.51   0.26  -0.19
    23   6    -0.01  -0.01   0.00     0.01   0.00   0.00    -0.08  -0.01  -0.03
    24   1     0.08  -0.01   0.09    -0.04   0.01  -0.04     0.50  -0.07   0.55
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.06   0.03  -0.04    -0.03  -0.01   0.02    -0.01  -0.01   0.01
    27   1    -0.01   0.03   0.00     0.00  -0.01   0.00     0.02  -0.09   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.01   0.03  -0.01     0.00  -0.01   0.00    -0.02  -0.02   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.02   0.05    -0.01   0.04   0.11     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.68  -0.39   0.43     0.30   0.17  -0.19     0.13   0.07  -0.08
    39   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3183.6021              3188.8883              3190.1899
 Red. masses --      1.1025                 1.1025                 1.1014
 Frc consts  --      6.5835                 6.6055                 6.6045
 IR Inten    --     34.0705                11.8110                38.2225
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.07  -0.06   0.02     0.00   0.00   0.00    -0.01   0.01   0.00
     4   1    -0.18   0.63   0.01     0.00   0.00   0.00     0.03  -0.10   0.00
     5   1    -0.62   0.05  -0.38     0.00   0.00   0.00     0.07   0.00   0.05
     6   1     0.00   0.01   0.07     0.00   0.00   0.00     0.01  -0.02  -0.09
     7   6    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.07  -0.02  -0.05
     8   1     0.04   0.03  -0.03     0.00   0.00   0.00     0.20   0.17  -0.14
     9   1    -0.01   0.01   0.04     0.00   0.00   0.00    -0.06   0.10   0.30
    10   1     0.10  -0.01   0.06     0.00   0.00   0.00     0.75  -0.09   0.44
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.06   0.03  -0.02     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.05  -0.06  -0.14     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.46   0.27  -0.12     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.03  -0.06   0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.12  -0.05   0.04     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.05  -0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.17  -0.01   0.18     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.14   0.56  -0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.08  -0.48   0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.02   0.06
    35   1    -0.01   0.07  -0.01     0.00   0.00   0.00     0.00   0.02   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.03   0.02  -0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3194.7252              3199.5904              3208.5348
 Red. masses --      1.1014                 1.1029                 1.1012
 Frc consts  --      6.6232                 6.6522                 6.6791
 IR Inten    --     62.3491                41.1440                31.5118
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04  -0.08
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.26  -0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.30  -0.04   0.17
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.15   0.24   0.84
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02   0.05
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.01   0.03
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.11   0.06  -0.04    -0.04  -0.02   0.01     0.00   0.00   0.00
    18   1     0.06  -0.07  -0.17    -0.27   0.25   0.74     0.00   0.00   0.00
    19   1     0.32   0.19  -0.08    -0.16  -0.11   0.03     0.00   0.00   0.00
    20   6    -0.03  -0.04   0.02     0.04  -0.05  -0.06     0.00   0.00   0.00
    21   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.30   0.13  -0.10     0.01   0.00   0.00     0.00   0.00   0.00
    23   6     0.00  -0.07   0.03     0.00  -0.01   0.00     0.00   0.00   0.00
    24   1    -0.13   0.00  -0.13    -0.03   0.00  -0.03     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.08   0.33  -0.02    -0.11   0.50  -0.04     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.12   0.70  -0.11    -0.01   0.08  -0.01     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.03   0.11
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.05   0.03  -0.03    -0.01  -0.01   0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3605.0332              3607.9291              3674.5942
 Red. masses --      1.0544                 1.0552                 1.0913
 Frc consts  --      8.0739                 8.0927                 8.6819
 IR Inten    --     19.1514                73.2165                34.4860
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01   0.01  -0.06     0.00   0.00   0.02     0.03  -0.07  -0.01
    14   1    -0.19   0.40   0.24     0.05  -0.11  -0.06    -0.28   0.63   0.41
    15   1     0.31  -0.53   0.53    -0.09   0.15  -0.15    -0.19   0.30  -0.33
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.02     0.00  -0.02   0.05     0.00   0.03   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    39   1     0.01   0.19  -0.13     0.03   0.67  -0.49    -0.01  -0.14   0.11
    40   1    -0.02  -0.12  -0.08    -0.05  -0.40  -0.27    -0.03  -0.23  -0.17
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3677.7149              3873.9651              3874.2964
 Red. masses --      1.0903                 1.0653                 1.0653
 Frc consts  --      8.6885                 9.4195                 9.4208
 IR Inten    --    122.1692                60.0322               471.0523
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.10  -0.23  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.06  -0.10   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01  -0.01  -0.02     0.01  -0.03  -0.05
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.01   0.07   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.10   0.22   0.39    -0.20   0.43   0.75
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.01   0.02   0.05    -0.01  -0.01  -0.02
    37   1     0.00   0.00   0.00    -0.20  -0.39  -0.77     0.10   0.20   0.40
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.02  -0.36   0.29     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.08  -0.66  -0.48     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3269.627109798.05143**********
           X            0.99996  -0.00911  -0.00010
           Y            0.00910   0.99774   0.06658
           Z           -0.00051  -0.06657   0.99778
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02649     0.00884     0.00823
 Rotational constants (GHZ):           0.55197     0.18419     0.17159
 Zero-point vibrational energy     915426.9 (Joules/Mol)
                                  218.79229 (Kcal/Mol)
 Warning -- explicit consideration of  35 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     32.85    38.03    55.53    66.75    80.81
          (Kelvin)             96.65   117.55   148.59   155.22   195.96
                              236.96   257.54   277.90   289.65   306.61
                              310.70   327.36   350.27   373.37   378.63
                              388.52   395.70   423.52   481.26   520.25
                              529.07   573.69   597.32   647.89   675.46
                              680.07   764.58   810.13   827.31   869.18
                              895.89   909.22   926.91   996.80  1066.73
                             1101.59  1121.15  1233.01  1282.45  1336.09
                             1341.96  1398.06  1402.82  1426.54  1448.01
                             1453.35  1463.41  1588.71  1597.31  1632.48
                             1660.08  1673.26  1706.20  1715.14  1770.64
                             1777.38  1797.93  1821.83  1828.94  1853.38
                             1869.64  1941.29  1976.93  2017.00  2033.86
                             2034.88  2044.49  2071.47  2092.52  2106.61
                             2110.06  2134.78  2135.75  2198.94  2205.20
                             2206.62  2209.96  2218.71  2223.33  2232.24
                             2234.26  2242.35  2246.30  2455.16  2463.82
                             2548.54  2573.69  4477.24  4480.88  4482.96
                             4487.70  4492.06  4493.43  4556.82  4568.99
                             4569.02  4576.17  4580.49  4588.09  4589.97
                             4596.49  4603.49  4616.36  5186.83  5191.00
                             5286.91  5291.40  5573.76  5574.24
 
 Zero-point correction=                           0.348668 (Hartree/Particle)
 Thermal correction to Energy=                    0.370968
 Thermal correction to Enthalpy=                  0.371912
 Thermal correction to Gibbs Free Energy=         0.294728
 Sum of electronic and zero-point Energies=          -2904.752578
 Sum of electronic and thermal Energies=             -2904.730278
 Sum of electronic and thermal Enthalpies=           -2904.729333
 Sum of electronic and thermal Free Energies=        -2904.806517
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.786             79.826            162.446
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.176
 Vibrational            231.008             73.865             83.597
 Vibration     1          0.593              1.985              6.371
 Vibration     2          0.593              1.985              6.080
 Vibration     3          0.594              1.981              5.330
 Vibration     4          0.595              1.979              4.965
 Vibration     5          0.596              1.975              4.588
 Vibration     6          0.598              1.970              4.235
 Vibration     7          0.600              1.962              3.850
 Vibration     8          0.605              1.947              3.392
 Vibration     9          0.606              1.943              3.307
 Vibration    10          0.614              1.917              2.857
 Vibration    11          0.623              1.886              2.495
 Vibration    12          0.629              1.868              2.339
 Vibration    13          0.635              1.849              2.197
 Vibration    14          0.638              1.838              2.121
 Vibration    15          0.644              1.821              2.017
 Vibration    16          0.645              1.817              1.993
 Vibration    17          0.651              1.799              1.898
 Vibration    18          0.659              1.774              1.778
 Vibration    19          0.668              1.747              1.665
 Vibration    20          0.670              1.740              1.641
 Vibration    21          0.674              1.728              1.596
 Vibration    22          0.677              1.720              1.564
 Vibration    23          0.689              1.684              1.449
 Vibration    24          0.716              1.607              1.238
 Vibration    25          0.736              1.551              1.115
 Vibration    26          0.740              1.539              1.089
 Vibration    27          0.765              1.473              0.967
 Vibration    28          0.779              1.437              0.909
 Vibration    29          0.809              1.360              0.795
 Vibration    30          0.827              1.318              0.739
 Vibration    31          0.830              1.311              0.730
 Vibration    32          0.886              1.181              0.584
 Vibration    33          0.919              1.111              0.518
 Vibration    34          0.931              1.085              0.495
 Vibration    35          0.963              1.023              0.443
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.272064-135       -135.565330       -312.150707
 Total V=0       0.646160D+25         24.810340         57.127919
 Vib (Bot)       0.870433-151       -151.060264       -347.829113
 Vib (Bot)    1  0.907250D+01          0.957727          2.205247
 Vib (Bot)    2  0.783371D+01          0.893968          2.058436
 Vib (Bot)    3  0.536172D+01          0.729304          1.679285
 Vib (Bot)    4  0.445727D+01          0.649069          1.494536
 Vib (Bot)    5  0.367846D+01          0.565667          1.302495
 Vib (Bot)    6  0.307146D+01          0.487345          1.122154
 Vib (Bot)    7  0.252011D+01          0.401419          0.924302
 Vib (Bot)    8  0.198593D+01          0.297964          0.686086
 Vib (Bot)    9  0.189924D+01          0.278580          0.641453
 Vib (Bot)   10  0.149444D+01          0.174478          0.401750
 Vib (Bot)   11  0.122569D+01          0.088380          0.203502
 Vib (Bot)   12  0.112247D+01          0.050175          0.115532
 Vib (Bot)   13  0.103499D+01          0.014936          0.034391
 Vib (Bot)   14  0.989947D+00         -0.004388         -0.010104
 Vib (Bot)   15  0.930850D+00         -0.031120         -0.071657
 Vib (Bot)   16  0.917536D+00         -0.037377         -0.086064
 Vib (Bot)   17  0.866577D+00         -0.062193         -0.143204
 Vib (Bot)   18  0.804140D+00         -0.094668         -0.217982
 Vib (Bot)   19  0.748644D+00         -0.125724         -0.289491
 Vib (Bot)   20  0.736921D+00         -0.132579         -0.305274
 Vib (Bot)   21  0.715678D+00         -0.145282         -0.334525
 Vib (Bot)   22  0.700883D+00         -0.154355         -0.355415
 Vib (Bot)   23  0.648104D+00         -0.188355         -0.433704
 Vib (Bot)   24  0.557041D+00         -0.254113         -0.585116
 Vib (Bot)   25  0.506361D+00         -0.295540         -0.680506
 Vib (Bot)   26  0.495867D+00         -0.304635         -0.701448
 Vib (Bot)   27  0.447417D+00         -0.349287         -0.804264
 Vib (Bot)   28  0.424506D+00         -0.372116         -0.856829
 Vib (Bot)   29  0.380728D+00         -0.419385         -0.965670
 Vib (Bot)   30  0.359450D+00         -0.444362         -1.023181
 Vib (Bot)   31  0.356046D+00         -0.448493         -1.032694
 Vib (Bot)   32  0.300559D+00         -0.522070         -1.202110
 Vib (Bot)   33  0.275202D+00         -0.560349         -1.290251
 Vib (Bot)   34  0.266331D+00         -0.574579         -1.323016
 Vib (Bot)   35  0.246125D+00         -0.608845         -1.401916
 Vib (V=0)       0.206731D+10          9.315405         21.449513
 Vib (V=0)    1  0.958626D+01          0.981649          2.260331
 Vib (V=0)    2  0.834965D+01          0.921668          2.122220
 Vib (V=0)    3  0.588499D+01          0.769745          1.772404
 Vib (V=0)    4  0.498522D+01          0.697685          1.606478
 Vib (V=0)    5  0.421229D+01          0.624518          1.438006
 Vib (V=0)    6  0.361189D+01          0.557735          1.284232
 Vib (V=0)    7  0.306923D+01          0.487030          1.121427
 Vib (V=0)    8  0.254790D+01          0.406183          0.935271
 Vib (V=0)    9  0.246395D+01          0.391632          0.901767
 Vib (V=0)   10  0.207586D+01          0.317199          0.730377
 Vib (V=0)   11  0.182375D+01          0.260965          0.600894
 Vib (V=0)   12  0.172880D+01          0.237744          0.547425
 Vib (V=0)   13  0.164944D+01          0.217336          0.500434
 Vib (V=0)   14  0.160905D+01          0.206570          0.475645
 Vib (V=0)   15  0.155664D+01          0.192187          0.442528
 Vib (V=0)   16  0.154493D+01          0.188908          0.434976
 Vib (V=0)   17  0.150048D+01          0.176230          0.405784
 Vib (V=0)   18  0.144691D+01          0.160442          0.369431
 Vib (V=0)   19  0.140026D+01          0.146209          0.336658
 Vib (V=0)   20  0.139054D+01          0.143182          0.329689
 Vib (V=0)   21  0.137304D+01          0.137682          0.317026
 Vib (V=0)   22  0.136095D+01          0.133842          0.308184
 Vib (V=0)   23  0.131856D+01          0.120100          0.276540
 Vib (V=0)   24  0.124853D+01          0.096398          0.221966
 Vib (V=0)   25  0.121162D+01          0.083366          0.191957
 Vib (V=0)   26  0.120419D+01          0.080695          0.185807
 Vib (V=0)   27  0.117096D+01          0.068541          0.157821
 Vib (V=0)   28  0.115590D+01          0.062920          0.144880
 Vib (V=0)   29  0.112845D+01          0.052484          0.120848
 Vib (V=0)   30  0.111580D+01          0.047585          0.109568
 Vib (V=0)   31  0.111382D+01          0.046813          0.107791
 Vib (V=0)   32  0.108338D+01          0.034782          0.080089
 Vib (V=0)   33  0.107073D+01          0.029681          0.068343
 Vib (V=0)   34  0.106651D+01          0.027964          0.064390
 Vib (V=0)   35  0.105729D+01          0.024196          0.055714
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.657101D+07          6.817632         15.698178
 
                                                         Val_RR_Cis_Neu_CuCl
                                                             IR Spectrum
 
     33    33333333333333333333          1111111111111111111111111111111111111111111                                                 
     88    66662211111111111111          7777555555555544444444443322222221111111000999998877766666555444433332222222222111111       
     77    77000099888776221111          87106555443332886654211074987653398653101109773295764943207637651966397766421109763008654322
     44    85859050941667329642          91261931526438447440144249981605126345047061523917961342345313905982445030386313956832766963
 
     XX    XXXXXXXXXXXXXXXXXXXX          XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     X     X                             XXX       XX                X     XX   X          XX X X                                    
     X                                    X                          X      X                                                        
     X                                    X                                                                                          
     X                                    X                                                                                          
     X                                    X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000500    0.000003520    0.000002506
      2        6          -0.000000412    0.000003112    0.000001998
      3        6          -0.000001380    0.000006779    0.000005275
      4        1          -0.000002687    0.000006383    0.000008570
      5        1          -0.000001446    0.000006136    0.000005170
      6        1          -0.000000686    0.000010363    0.000004298
      7        6           0.000001475    0.000003868   -0.000002623
      8        1           0.000001864    0.000001212   -0.000005541
      9        1           0.000002221    0.000007043   -0.000003872
     10        1           0.000001395    0.000003173   -0.000002783
     11        6           0.000000734    0.000007834   -0.000000207
     12        8           0.000001190    0.000006533   -0.000002499
     13        7          -0.000000667   -0.000001580    0.000001196
     14        1          -0.000001065   -0.000003475    0.000003336
     15        1           0.000000078   -0.000002616   -0.000001107
     16       29           0.000000960    0.000000710   -0.000004142
     17        1          -0.000001397   -0.000002384    0.000003647
     18        1          -0.000000307    0.000001148    0.000001266
     19        1          -0.000000558   -0.000004545    0.000000323
     20        6          -0.000000994   -0.000002379    0.000002192
     21        6          -0.000001632   -0.000004593    0.000002001
     22        1          -0.000001929   -0.000011618    0.000002271
     23        6          -0.000002197   -0.000009493    0.000003978
     24        1          -0.000002400   -0.000010783    0.000004120
     25        8           0.000002861    0.000000132   -0.000007139
     26        6           0.000000917   -0.000004917   -0.000002741
     27        1          -0.000002387   -0.000002450    0.000005726
     28        7           0.000001065   -0.000006630   -0.000002451
     29        6           0.000001664   -0.000000800   -0.000005253
     30        8           0.000002228    0.000002270   -0.000005207
     31        1           0.000003482    0.000003233   -0.000008288
     32        1          -0.000003791   -0.000009185    0.000007345
     33       17           0.000003795   -0.000001721   -0.000010433
     34        1          -0.000001119   -0.000000220    0.000002960
     35        1          -0.000001944    0.000003568    0.000005888
     36        8           0.000000622    0.000011758    0.000001033
     37        1           0.000001514    0.000014085   -0.000000246
     38        1           0.000001141   -0.000007610   -0.000004663
     39        1           0.000001360   -0.000008043   -0.000005267
     40        1          -0.000001070   -0.000007820   -0.000000638
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014085 RMS     0.000004548
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Jul 22 12:56:06 2021, MaxMem=  4294967296 cpu:        15.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0328\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
 +,2)\ACF6\22-Jul-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RR_Cis_Ne
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 Human beings, who are almost unique in having the
 ability to learn from the experience of others, are
 also remarkable for their apparent disinclination to do so.
                               -- Douglas Adams,
                                Last Chance to See
 Job cpu time:      10 days 23 hours 58 minutes 57.8 seconds.
 File lengths (MBytes):  RWF=   2875 Int=      0 D2E=      0 Chk=     47 Scr=      2
 Normal termination of Gaussian 09 at Thu Jul 22 12:56:07 2021.
